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

• ChemBase编号: 724665
• 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)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c29-23(17-5-3-6-17)25-14-19-13-20-16-27(11-4-12-28(20)26-19)15-18-9-10-24-22-8-2-1-7-21(18)22/h1-2,7-10,13,17H,3-6,11-12,14-16H2,(H,25,29)
• InChIKey: MESRUBUUTFVRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(quinolin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(quinolin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(quinolin-4-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: 14.189284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36159956
• LogD (pH = 7.4): 1.9707865
• Log P: 2.283518
• 摩尔折射率: 124.2071 cm^3
• 极化性: 44.805668 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