({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 827344
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c12n(nc(c1)CN(Cc1nc3c([nH]1)c(ccc3)C)C)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CN(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H30N6/c1-4-5-10-27-11-7-12-28-19(15-27)13-18(25-28)14-26(3)16-21-23-20-9-6-8-17(2)22(20)24-21/h4-6,8-9,13H,7,10-12,14-16H2,1-3H3,(H,23,24)/b5-4+
• InChIKey: FOUFCRKGJOUXJU-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: ({5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: ({5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.864948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05828985
• LogD (pH = 7.4): 2.2154157
• Log P: 2.8890111
• Molar Refractivity: 127.026 cm^3
• Polarizability: 45.109676 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.64
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6