methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate

• ChemBase编号: 635548
• 分子式: C25H22ClN5O4
• 平均质量: 491.92628
• 单一同位素质量: 491.13603189
• SMILES: c12n(nc(c1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c3c(Cl)cccc3)c1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc3n(n2)c(C)cc(n3)C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H22ClN5O4/c1-14-8-15(2)31-22(28-14)12-21(30-31)24(33)27-13-16-9-17(25(34)35-3)11-18(10-16)29-23(32)19-6-4-5-7-20(19)26/h4-12H,13H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: SJEAVACPPXQVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.056275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.867946
• LogD (pH = 7.4): 3.8679411
• Log P: 3.8679504
• 摩尔折射率: 144.0941 cm^3
• 极化性: 49.162685 Å^3
• 极化表面积: 114.69 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: 7
• 质子供体: 2
• Log P: 4.56
• LOG S: -7.91
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 6