4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 492413
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N6/c1-15-5-2-7-19-20(15)24-21(23-19)16-6-3-9-26(13-16)14-17-11-18-12-22-8-4-10-27(18)25-17/h2,5,7,11,16,22H,3-4,6,8-10,12-14H2,1H3,(H,23,24)
• InChIKey: YXDWARXMDVGMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.283816
• LogD (pH = 7.4): 0.379944
• Log P: 2.1391132
• Molar Refractivity: 119.0384 cm^3
• Polarizability: 42.681316 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.2
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3