N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide

• ChemBase编号: 672303
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H23N5O3S/c1-21-15(6-8-20-21)5-7-19-17(23)14-3-2-4-16(13-14)26(24,25)22-11-9-18-10-12-22/h2-4,6,8,13,18H,5,7,9-12H2,1H3,(H,19,23)
• InChIKey: MXIYNYOBHBSRJD-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-sulfonyl)benzamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperazin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.006383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9644526
• LogD (pH = 7.4): -0.5012816
• Log P: -0.30268925
• 摩尔折射率: 110.9987 cm^3
• 极化性: 38.488342 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: 0.11
• LOG S: -3.36
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5