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

• ChemBase编号: 518778
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H25ClN4O2/c1-26(14-18-7-4-10-29-18)22(28)21-19-12-17(8-9-20(19)27(2)25-21)24-13-15-5-3-6-16(23)11-15/h3-7,10-11,17,24H,8-9,12-14H2,1-2H3
• InChIKey: AZKSLRVXYKSOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-chlorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3-chlorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-chlorobenzyl)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): 0.22195089
• LogD (pH = 7.4): 1.4864091
• Log P: 3.3535142
• 摩尔折射率: 125.4974 cm^3
• 极化性: 43.19767 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.13
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6