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

• ChemBase编号: 779651
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1cc(c(cc1)OC)OC)C)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(CCN(C2CCc3c(C2)c(nn3C)C(=O)N2CCCC2)C)ccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-26(14-11-17-7-10-21(30-3)22(15-17)31-4)18-8-9-20-19(16-18)23(25-27(20)2)24(29)28-12-5-6-13-28/h7,10,15,18H,5-6,8-9,11-14,16H2,1-4H3
• InChIKey: GBWPIOVMDBDNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6228279
• LogD (pH = 7.4): 0.755171
• Log P: 2.7269137
• 摩尔折射率: 134.2062 cm^3
• 极化性: 46.46655 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -4.16
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5