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

• ChemBase编号: 682416
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H24N4O3S/c1-3-6-12-11-13(17(2)16-12)14(19)15-7-10-22(20,21)18-8-4-5-9-18/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: MOOSWCPQRARGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029630324
• LogD (pH = 7.4): -0.029538808
• Log P: -0.029537605
• 摩尔折射率: 96.1895 cm^3
• 极化性: 32.896717 Å^3
• 极化表面积: 84.3 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: 0.49
• LOG S: -2.01
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6