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

• ChemBase编号: 820817
• 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)Cc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H27N5O/c29-23(18-4-1-5-18)25-14-20-13-21-16-27(10-3-11-28(21)26-20)15-17-7-8-22-19(12-17)6-2-9-24-22/h2,6-9,12-13,18H,1,3-5,10-11,14-16H2,(H,25,29)
• InChIKey: PZOQDYJRYAVPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(quinolin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(quinolin-6-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(quinolin-6-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: 14.210522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30372277
• LogD (pH = 7.4): 1.953765
• Log P: 2.283518
• 摩尔折射率: 124.2071 cm^3
• 极化性: 44.80491 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