3-(azepane-1-carbonyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 836134
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-26-21-12-9-18(24-16-17-7-10-19(29-2)11-8-17)15-20(21)22(25-26)23(28)27-13-5-3-4-6-14-27/h7-8,10-11,18,24H,3-6,9,12-16H2,1-2H3
• InChIKey: JHBGXZWRRFOUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(4-methoxybenzyl)-1-methyl-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: 1
• LogD (pH = 5.5): -0.046906903
• LogD (pH = 7.4): 1.156429
• Log P: 3.102013
• 摩尔折射率: 126.8953 cm^3
• 极化性: 44.0163 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.34
• LOG S: -4.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4