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

• ChemBase编号: 739652
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19N7O2S/c1-8-5-13(21(4)20-8)22-12(6-11-9(2)16-17-10(11)3)18-19-15(22)25-7-14(23)24/h5H,6-7H2,1-4H3,(H,16,17)(H,23,24)
• InChIKey: NLTIHOXFQDOROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9655235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6959285
• LogD (pH = 7.4): -2.929722
• Log P: -0.5687274
• 摩尔折射率: 118.0264 cm^3
• 极化性: 35.24387 Å^3
• 极化表面积: 114.51 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: 2
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6