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

• ChemBase编号: 420689
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c1(c(n(nc1C)C)Cl)CNC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CNC1CCCc2c1cnn2c1ccccn1)Cl)C
• InChI: InChI=1S/C18H21ClN6/c1-12-13(18(19)24(2)23-12)10-21-15-6-5-7-16-14(15)11-22-25(16)17-8-3-4-9-20-17/h3-4,8-9,11,15,21H,5-7,10H2,1-2H3
• InChIKey: NENDBKCNKWCNBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21246378
• LogD (pH = 7.4): 1.893886
• Log P: 2.3498435
• 摩尔折射率: 110.951 cm^3
• 极化性: 37.594425 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4