N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 527998
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O4S/c19-12-3-1-11(2-4-12)13-7-14(18-17-13)15(20)16-8-10-5-6-23(21,22)9-10/h1-4,7,10,19H,5-6,8-9H2,(H,16,20)(H,17,18)
• InChIKey: KDQFRBNLMHZCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.101228476
• LogD (pH = 7.4): -0.108676195
• Log P: -0.101110175
• 摩尔折射率: 86.2913 cm^3
• 极化性: 34.208652 Å^3
• 极化表面积: 112.15 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: 3
• Log P: -1.41
• LOG S: -1.17
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4