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

• ChemBase编号: 354624
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nnc(n1c1cc(nn1C)C)SCC(=O)O
• InChI: InChI=1S/C16H17N5O3S/c1-10-7-13(20(2)19-10)21-15(11-5-4-6-12(8-11)24-3)17-18-16(21)25-9-14(22)23/h4-8H,9H2,1-3H3,(H,22,23)
• InChIKey: FXPIUPGOMITLFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3510773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13942347
• LogD (pH = 7.4): -1.575145
• Log P: 1.0350723
• 摩尔折射率: 127.0 cm^3
• 极化性: 36.279602 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.55
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6