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

• ChemBase编号: 574555
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H25N3O3/c1-15-7-12-19(13-16(15)2)27-22-6-4-5-21(20(22)14-25-27)26-23(28)17-8-10-18(11-9-17)24(29)30-3/h7-14,21H,4-6H2,1-3H3,(H,26,28)
• InChIKey: AAFPEBOTHTYVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -7.26
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.91

JChem

• 摩尔折射率: 117.3284 cm^3
• 极化性: 44.32918 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.161676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6409793
• LogD (pH = 7.4): 4.641059
• Log P: 4.64106