3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 838892
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N7O2S/c1-21-14(18-19-20-21)24-7-6-15-13(23)12-8-11(16-17-12)9-2-4-10(22)5-3-9/h2-5,8,22H,6-7H2,1H3,(H,15,23)(H,16,17)
• InChIKey: GVWOXDIVDIJASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149759
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2351078
• LogD (pH = 7.4): 1.2276562
• Log P: 1.2352262
• 摩尔折射率: 104.3441 cm^3
• 极化性: 34.74396 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.36
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6