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

• ChemBase编号: 460962
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-20(2)11-16(22-18(24)9-10-19(25)26-3)15-13-21-23(17(15)12-20)14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3,(H,22,24)
• InChIKey: FRMKOJQDPHZLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.314313
• LogD (pH = 7.4): 2.314388
• Log P: 2.314389
• 摩尔折射率: 99.2363 cm^3
• 极化性: 38.822945 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: 3.23
• LOG S: -5.4
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5