2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 444068
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(cc1)OC)c1nn(cc1)CC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccn(n1)CC
• InChI: InChI=1S/C16H17N5O3S/c1-3-20-9-8-13(19-20)15-17-18-16(25-10-14(22)23)21(15)11-4-6-12(24-2)7-5-11/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: UMRNSQMRSQHHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-ethylpyrazol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-ethyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.5409083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3395221
• LogD (pH = 7.4): -1.0703483
• Log P: 2.2926924
• 摩尔折射率: 127.5318 cm^3
• 极化性: 37.030666 Å^3
• 极化表面积: 95.06 Å^2