N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 329481
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-6-15(13-7-9-14(10-8-13)25(5,23)24)19-18(22)17-11-16(12(2)3)20-21(17)4/h7-12,15H,6H2,1-5H3,(H,19,22)
• InChIKey: HXYTYHXCPYJMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4456005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.274119
• LogD (pH = 7.4): 2.2741938
• Log P: 2.2741947
• 摩尔折射率: 110.1659 cm^3
• 极化性: 38.291405 Å^3
• 极化表面积: 81.06 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: 1.9
• LOG S: -3.48
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6