2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole

• ChemBase ID: 824974
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: c12n(nc(c1)CN1C(CCC1)C)CCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CN1CCCC1C
• InChI: InChI=1S/C21H34N6/c1-3-4-8-21-22-13-19(23-21)14-25-9-6-11-27-20(16-25)12-18(24-27)15-26-10-5-7-17(26)2/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,23)
• InChIKey: SJQDFYKUIHKGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole
• Synonyms: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-2-[(2-methyl-1-pyrrolidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4394423
• LogD (pH = 7.4): 1.6971489
• Log P: 2.3963926
• Molar Refractivity: 121.5731 cm^3
• Polarizability: 42.60049 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.76
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7