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

• ChemBase编号: 385708
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c12c(cnn1c1ccccc1)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: Cc1nn(c(c1CNC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-14-16(20(22)26(4)25-14)12-23-18-10-21(2,3)11-19-17(18)13-24-27(19)15-8-6-5-7-9-15/h5-9,13,18,23H,10-12H2,1-4H3
• InChIKey: IJCVWMLPXSVZFM-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]-6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-phenyl-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): 1.2928258
• LogD (pH = 7.4): 3.0055263
• Log P: 3.5601246
• 摩尔折射率: 121.8181 cm^3
• 极化性: 42.835995 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: 3.77
• LOG S: -5.66
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4