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

• ChemBase编号: 379189
• 分子式: C22H21ClN4O4
• 平均质量: 440.87954
• 单一同位素质量: 440.12513285
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)Cl)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H21ClN4O4/c1-13-7-19(27(2)26-13)21(29)25-18-9-14(8-16(11-18)22(30)31-3)12-24-20(28)15-5-4-6-17(23)10-15/h4-11H,12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: CGBBDVBBWXFELA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.605618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9505987
• LogD (pH = 7.4): 2.9506695
• Log P: 2.950673
• 摩尔折射率: 130.3817 cm^3
• 极化性: 43.8934 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: 3.36
• LOG S: -7.06
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6