N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 447580
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC(Cc1[nH]nc(c1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-16(20-19-13)11-14(2)21-26(24,25)17-7-5-6-15(12-17)18(23)22-8-3-4-9-22/h5-7,10,12,14,21H,3-4,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: NOZXGBWOPDTERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0619644
• LogD (pH = 7.4): 1.0619909
• Log P: 1.0633057
• 摩尔折射率: 101.5786 cm^3
• 极化性: 38.792915 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.871047

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.91
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5