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

• ChemBase编号: 607995
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c1(c(n(nc1C)C)Cl)CNC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(ccc1C)n1ncc2c1CCCC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-13-8-9-16(10-14(13)2)27-20-7-5-6-19(18(20)12-24-27)23-11-17-15(3)25-26(4)21(17)22/h8-10,12,19,23H,5-7,11H2,1-4H3
• InChIKey: JSDXMJXTHGIESI-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-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8526038
• LogD (pH = 7.4): 3.5368338
• Log P: 3.9999013
• 摩尔折射率: 122.8768 cm^3
• 极化性: 42.67831 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.88
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4