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

• ChemBase编号: 442459
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)N1CCNCC1
• InChI: InChI=1S/C17H23N5O3S/c1-21-15(5-7-19-21)6-8-20-26(24,25)16-4-2-3-14(13-16)17(23)22-11-9-18-10-12-22/h2-5,7,13,18,20H,6,8-12H2,1H3
• InChIKey: JPOAJWNHOKYQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8840885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5765567
• LogD (pH = 7.4): -0.8637732
• Log P: -0.30268925
• 摩尔折射率: 110.9987 cm^3
• 极化性: 38.4883 Å^3
• 极化表面积: 96.33 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: -0.85
• LOG S: -2.54
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5