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

• ChemBase编号: 507173
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(n(c(nn1)SCC(=O)O)c1c(ccc(c1)C)OC)c1n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1c1cc(nn1C)C)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-5-6-14(25-4)12(7-10)22-16(13-8-11(2)20-21(13)3)18-19-17(22)26-9-15(23)24/h5-8H,9H2,1-4H3,(H,23,24)
• InChIKey: XNOJISVTKJYVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.796757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39404222
• LogD (pH = 7.4): -1.1561508
• Log P: 1.9813011
• 摩尔折射率: 132.6654 cm^3
• 极化性: 38.708378 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: 2.08
• LOG S: -3.31
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6