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

• ChemBase编号: 704130
• 分子式: C21H25ClFN5
• 平均质量: 401.9081032
• 单一同位素质量: 401.17825173
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H25ClFN5/c1-13-16(20(22)27(4)26-13)11-24-18-9-21(2,3)10-19-17(18)12-25-28(19)15-7-5-14(23)6-8-15/h5-8,12,18,24H,9-11H2,1-4H3
• InChIKey: BJXQXZJDXKIQDP-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-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-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): 1.4355291
• LogD (pH = 7.4): 3.1482294
• Log P: 3.7028265
• 摩尔折射率: 122.0345 cm^3
• 极化性: 42.492336 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: 4.11
• LOG S: -6.03
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4