N-(3-chloro-4-propanamidophenyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 832076
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-5-17(24)21-14-8-7-12(9-13(14)19)20-18(25)16-10-15(11(3)4)22-23(16)6-2/h7-11H,5-6H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: WRQYUOBAUXHMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.667703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6869402
• LogD (pH = 7.4): 3.6869802
• Log P: 3.6869829
• 摩尔折射率: 113.2086 cm^3
• 极化性: 37.429848 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.18
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6