methyl 4-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 495278
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(nccc1CCNC(=O)Nc1cc(C(=O)OC)ccc1C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCc1ccnn1C)C
• InChI: InChI=1S/C16H20N4O3/c1-11-4-5-12(15(21)23-3)10-14(11)19-16(22)17-8-6-13-7-9-18-20(13)2/h4-5,7,9-10H,6,8H2,1-3H3,(H2,17,19,22)
• InChIKey: ULELVYPKMDZVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[2-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.32436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7501606
• LogD (pH = 7.4): 1.7502772
• Log P: 1.7502791
• 摩尔折射率: 99.8198 cm^3
• 极化性: 32.56311 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.25
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6