methyl 3-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate

• ChemBase编号: 429785
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-5-7-15(8-6-14)24-18-12-21(2,3)11-17(16(18)13-22-24)23-19(25)9-10-20(26)27-4/h5-8,13,17H,9-12H2,1-4H3,(H,23,25)
• InChIKey: YWMVUQBSPMIMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]carbamoyl}propanoate
• 别名: methyl 4-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.418237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8277345
• LogD (pH = 7.4): 2.8278093
• Log P: 2.8278103
• 摩尔折射率: 104.2775 cm^3
• 极化性: 40.584892 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.97
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5