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

• ChemBase编号: 843309
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1n(nc(c1)C)C)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-10-15(21(2)20-13)12-19-26(24,25)16-5-3-4-14(11-16)17(23)22-8-6-18-7-9-22/h3-5,10-11,18-19H,6-9,12H2,1-2H3
• InChIKey: AVNUAQNFIWNYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5058594
• LogD (pH = 7.4): -0.79241157
• Log P: -0.2312788
• 摩尔折射率: 110.7248 cm^3
• 极化性: 38.40923 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.58
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4