3-(azepane-1-carbonyl)-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 735020
• 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(Cc1ccncc1)CC)C(=O)N1CCCCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H33N5O/c1-3-27(17-18-10-12-24-13-11-18)19-8-9-21-20(16-19)22(25-26(21)2)23(29)28-14-6-4-5-7-15-28/h10-13,19H,3-9,14-17H2,1-2H3
• InChIKey: ULLJWUAOTLVCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-ethyl-1-methyl-N-(4-pyridinylmethyl)-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): -0.41565114
• LogD (pH = 7.4): 1.1838188
• Log P: 2.781868
• 摩尔折射率: 128.3185 cm^3
• 极化性: 44.282574 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: 1.92
• LOG S: -3.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4