1-methyl-3-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 781239
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H24N4O3S/c1-11(2)12-10-13(17(3)16-12)14(19)15-6-9-22(20,21)18-7-4-5-8-18/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: FECVYGZXJMUTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06880326
• LogD (pH = 7.4): 0.06887901
• Log P: 0.06888001
• 摩尔折射率: 96.163 cm^3
• 极化性: 32.896427 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.17
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5