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

• ChemBase编号: 498421
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-7-8-15(11-14(13)2)23-18-6-4-5-17(16(18)12-21-23)22-19(24)9-10-20(25)26-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,22,24)
• InChIKey: YTMLHXDLJONCIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7540846
• LogD (pH = 7.4): 2.7541645
• Log P: 2.7541654
• 摩尔折射率: 100.295 cm^3
• 极化性: 38.667408 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: 3.15
• LOG S: -5.65
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5