N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 541243
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1(c2c(cn1)C(NCc1c(c(cc(c1)Cl)OC)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1c(CNC2CCCc3c2cnn3c2ccccn2)cc(cc1OC)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-27-19-11-15(22)10-14(21(19)28-2)12-24-17-6-5-7-18-16(17)13-25-26(18)20-8-3-4-9-23-20/h3-4,8-11,13,17,24H,5-7,12H2,1-2H3
• InChIKey: CXFJIHKSYMTWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(5-chloro-2,3-dimethoxybenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3940598
• LogD (pH = 7.4): 3.1216578
• Log P: 3.76026
• 摩尔折射率: 110.3814 cm^3
• 极化性: 42.255234 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4