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

• ChemBase编号: 838917
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1c(n(nc1C)CC)C)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H33N5O/c1-7-28-17(3)20(16(2)27-28)14-25-22-12-24(4,5)13-23-21(22)15-26-29(23)18-8-10-19(30-6)11-9-18/h8-11,15,22,25H,7,12-14H2,1-6H3
• InChIKey: QXWDSMAFJUCGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-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): 0.87081665
• LogD (pH = 7.4): 2.5595229
• Log P: 3.6397674
• 摩尔折射率: 133.3737 cm^3
• 极化性: 47.063084 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.64
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4