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

• ChemBase编号: 707569
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-27-21-11-8-18(24-13-12-17-6-9-19(29-2)10-7-17)16-20(21)22(25-27)23(28)26-14-4-5-15-26/h6-7,9-10,18,24H,3-5,8,11-16H2,1-2H3
• InChIKey: WILRWBHHKOLEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(1-pyrrolidinylcarbonyl)-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): -0.35088894
• LogD (pH = 7.4): 0.47410136
• Log P: 2.858345
• 摩尔折射率: 127.1969 cm^3
• 极化性: 43.941586 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5