methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate

• ChemBase编号: 343228
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H30N4O5/c1-14-8-19(27(4)26-14)21(29)25-18-10-15(9-17(11-18)22(30)31-5)13-24-20(28)16-6-7-32-23(2,3)12-16/h8-11,16H,6-7,12-13H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: MTOHBEQQNMCLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6105369
• LogD (pH = 7.4): 1.610608
• Log P: 1.6106114
• 摩尔折射率: 132.7141 cm^3
• 极化性: 45.492847 Å^3
• 极化表面积: 111.55 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: 1.23
• LOG S: -5.79
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 6