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

• ChemBase编号: 791765
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1cn(nc1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C23H29N5O/c1-16-5-8-18(9-6-16)28-21-12-23(2,3)11-20(19(21)14-25-28)26-22(29)10-7-17-13-24-27(4)15-17/h5-6,8-9,13-15,20H,7,10-12H2,1-4H3,(H,26,29)
• InChIKey: XDKSKIRBXDXWDY-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.396987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.563643
• LogD (pH = 7.4): 3.56382
• Log P: 3.563822
• 摩尔折射率: 126.8414 cm^3
• 极化性: 44.30291 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: 3.27
• LOG S: -6.91
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5