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

• ChemBase编号: 725992
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: n1(c2c(cn1)C(NCc1c(n(nc1C)C)Cl)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-13-8-14(2)10-16(9-13)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: XLZPMTUFJOBBLI-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-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3,5-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): 1.852608
• LogD (pH = 7.4): 3.5368366
• Log P: 3.9999013
• 摩尔折射率: 122.8768 cm^3
• 极化性: 42.679966 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: 3.73
• LOG S: -6.03
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4