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

• ChemBase编号: 721359
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3CC)C(=O)N2CCCC2)cccc1OC
• InChI: InChI=1S/C23H32N4O3/c1-4-27-19-11-10-17(24-15-16-8-7-9-20(29-2)22(16)30-3)14-18(19)21(25-27)23(28)26-12-5-6-13-26/h7-9,17,24H,4-6,10-15H2,1-3H3
• InChIKey: HUAGPPUSDVEAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-ethyl-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: 1
• LogD (pH = 5.5): -0.53412426
• LogD (pH = 7.4): 1.0467921
• Log P: 2.4120126
• 摩尔折射率: 128.9051 cm^3
• 极化性: 44.70117 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.49
• LOG S: -4.4
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4