N-{[5-(quinolin-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 758442
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O/c29-23(18-6-3-7-18)24-14-20-13-21-16-27(11-4-12-28(21)26-20)15-19-10-9-17-5-1-2-8-22(17)25-19/h1-2,5,8-10,13,18H,3-4,6-7,11-12,14-16H2,(H,24,29)
• InChIKey: ZMJYWJSNIFLYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(quinolin-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(quinolin-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(quinolin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.070273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8904708
• LogD (pH = 7.4): 2.2296429
• Log P: 2.36499
• 摩尔折射率: 123.6849 cm^3
• 极化性: 44.806072 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5