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

• ChemBase编号: 694141
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: n1(c2c(cn1)C(NCc1cc(c(c(c1)OC)OC)Cl)CCC2)c1ncccc1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H23ClN4O2/c1-27-19-11-14(10-16(22)21(19)28-2)12-24-17-6-5-7-18-15(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: MRRMYFIZPPUCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(3-chloro-4,5-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): 1.030864
• LogD (pH = 7.4): 2.7323077
• Log P: 3.76026
• 摩尔折射率: 110.3814 cm^3
• 极化性: 42.281364 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: 2.99
• LOG S: -4.62
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4