propan-2-yl 2-chloro-5-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoate

• ChemBase编号: 820163
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(n(nc(c1)C)CC)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-5-21-15(8-11(4)20-21)16(22)19-12-6-7-14(18)13(9-12)17(23)24-10(2)3/h6-10H,5H2,1-4H3,(H,19,22)
• InChIKey: DATOYYHWABUIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-(1-ethyl-3-methyl-1H-pyrazole-5-amido)benzoate
• IUPAC传统名: isopropyl 2-chloro-5-(2-ethyl-5-methylpyrazole-3-amido)benzoate
• 别名: isopropyl 2-chloro-5-{[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.523349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.282005
• LogD (pH = 7.4): 3.2820706
• Log P: 3.2820745
• 摩尔折射率: 105.71 cm^3
• 极化性: 35.156364 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.72
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6