N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 820612
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1c(n(nc1C)C)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H33N5O/c1-16-7-9-19(10-8-16)30-23-14-25(4,5)13-22(21(23)15-26-30)27-24(31)12-11-20-17(2)28-29(6)18(20)3/h7-10,15,22H,11-14H2,1-6H3,(H,27,31)
• InChIKey: QGWJLWHCXWUYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.475708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8921573
• LogD (pH = 7.4): 3.8947208
• Log P: 3.8947535
• 摩尔折射率: 136.5826 cm^3
• 极化性: 47.829014 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.85
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5