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

• ChemBase编号: 703926
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(Cl)cc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: Clc1ccc(cc1)CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H27ClN4O2/c1-27(15-19-4-3-13-30-19)23(29)22-20-14-18(9-10-21(20)28(2)26-22)25-12-11-16-5-7-17(24)8-6-16/h3-8,13,18,25H,9-12,14-15H2,1-2H3
• InChIKey: RJPTVDPUVJQPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43489766
• LogD (pH = 7.4): 1.2804726
• Log P: 3.6421754
• 摩尔折射率: 130.2524 cm^3
• 极化性: 44.959064 Å^3
• 极化表面积: 63.3 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: 2.67
• LOG S: -5.39
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7