N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 486290
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H23N5O/c24-18(14-8-13-4-1-2-5-17(13)20-10-14)21-11-15-9-16-12-19-6-3-7-23(16)22-15/h8-10,19H,1-7,11-12H2,(H,21,24)
• InChIKey: CBSWTJJTSXDQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.980545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1726253
• LogD (pH = 7.4): -0.50099266
• Log P: 0.75664973
• 摩尔折射率: 103.9503 cm^3
• 极化性: 35.07158 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.64
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3