2-[3,5-dimethyl-4-(naphthalene-1-sulfonamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 718386
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(Nc1c(n(nc1C)CC(=O)O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C17H17N3O4S/c1-11-17(12(2)20(18-11)10-16(21)22)19-25(23,24)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,19H,10H2,1-2H3,(H,21,22)
• InChIKey: WETKMNOAPSUERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(naphthalene-1-sulfonamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(naphthalene-1-sulfonamido)pyrazol-1-yl]acetic acid
• 别名: {3,5-dimethyl-4-[(1-naphthylsulfonyl)amino]-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3303008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61906725
• LogD (pH = 7.4): -2.4380498
• Log P: 1.3182288
• 摩尔折射率: 104.0696 cm^3
• 极化性: 37.23471 Å^3
• 极化表面积: 101.29 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: 1.2
• LOG S: -2.45
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4