3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 621626
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1ncccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)CCc1ccccn1
• InChI: InChI=1S/C23H33N5O/c1-26(16-12-18-9-5-6-13-24-18)19-10-11-21-20(17-19)22(25-27(21)2)23(29)28-14-7-3-4-8-15-28/h5-6,9,13,19H,3-4,7-8,10-12,14-17H2,1-2H3
• InChIKey: IEGBKFAEDQQNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46450672
• LogD (pH = 7.4): 1.1360325
• Log P: 2.7435446
• 摩尔折射率: 127.7471 cm^3
• 极化性: 44.209423 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5