5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 593404
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C23H34N4O2/c1-16(2)15-27-21-10-9-18(14-20(21)22(25-27)23(28)26(3)4)24-12-11-17-7-6-8-19(13-17)29-5/h6-8,13,16,18,24H,9-12,14-15H2,1-5H3
• InChIKey: HYFFWBXBAPZQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13329701
• LogD (pH = 7.4): 0.9842857
• Log P: 3.3400428
• 摩尔折射率: 128.6515 cm^3
• 极化性: 44.670387 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6