(4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 714349
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)c2nc(sc2)SC)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CO
• InChI: InChI=1S/C14H19N5O2S2/c1-18-11(7-20)16-17-12(18)9-4-3-5-19(6-9)13(21)10-8-23-14(15-10)22-2/h8-9,20H,3-7H2,1-2H3
• InChIKey: OHZBBQRVOKDXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methanol
• 别名: [4-methyl-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.770447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6275535
• LogD (pH = 7.4): 0.6275932
• Log P: 0.62759393
• 摩尔折射率: 92.2919 cm^3
• 极化性: 34.213562 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4