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

• ChemBase编号: 863514
• 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)NCCc1cc(Cl)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: Clc1cccc(c1)CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H27ClN4O2/c1-27(15-19-7-4-12-30-19)23(29)22-20-14-18(8-9-21(20)28(2)26-22)25-11-10-16-5-3-6-17(24)13-16/h3-7,12-13,18,25H,8-11,14-15H2,1-2H3
• InChIKey: RSYALYNUHAWARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-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-(3-chlorophenyl)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(3-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): 0.43746167
• LogD (pH = 7.4): 1.3084741
• Log P: 3.6421754
• 摩尔折射率: 130.2524 cm^3
• 极化性: 44.961666 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