3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 492340
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H19N5O3S/c21-15(17-7-10-24(22,23)20-8-1-2-9-20)14-11-13(18-19-14)12-3-5-16-6-4-12/h3-6,11H,1-2,7-10H2,(H,17,21)(H,18,19)
• InChIKey: AQXOBOXRZJBKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-4-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62325567
• LogD (pH = 7.4): -0.61925167
• Log P: -0.6142851
• 摩尔折射率: 89.7614 cm^3
• 极化性: 35.693348 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.47
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5