methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate

• ChemBase编号: 435855
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)C(C)(C)C)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H30N4O4/c1-16-11-22(30(5)29-16)24(32)28-21-13-17(12-19(14-21)25(33)34-6)15-27-23(31)18-7-9-20(10-8-18)26(2,3)4/h7-14H,15H2,1-6H3,(H,27,31)(H,28,32)
• InChIKey: MFNQFILPJNRRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate
• IUPAC传统名: methyl 3-{[(4-tert-butylphenyl)formamido]methyl}-5-(2,5-dimethylpyrazole-3-amido)benzoate
• 别名: methyl 3-{[(4-tert-butylbenzoyl)amino]methyl}-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.609819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8916101
• LogD (pH = 7.4): 3.8916812
• Log P: 3.8916848
• 摩尔折射率: 144.2428 cm^3
• 极化性: 49.25662 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.27
• LOG S: -7.81
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7