methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(3-methylthiophen-2-yl)formamido]methyl}benzoate

• ChemBase编号: 449193
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(ccs1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2sccc2C)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H22N4O4S/c1-12-5-6-30-18(12)20(27)22-11-14-8-15(21(28)29-4)10-16(9-14)23-19(26)17-7-13(2)24-25(17)3/h5-10H,11H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: LZNKJWGDOJHLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(3-methylthiophen-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[(3-methylthiophen-2-yl)formamido]methyl}benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-({[(3-methyl-2-thienyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.607912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7728567
• LogD (pH = 7.4): 2.7729278
• Log P: 2.772931
• 摩尔折射率: 127.508 cm^3
• 极化性: 42.464584 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.68
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6