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

• ChemBase编号: 414152
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)c2c(nccc2)SC)CC1)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C17H23N5O2S/c1-21-14(19-20-15(21)11-23)10-12-5-8-22(9-6-12)17(24)13-4-3-7-18-16(13)25-2/h3-4,7,12,23H,5-6,8-11H2,1-2H3
• InChIKey: VPQOGJGHHGWNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3076013
• LogD (pH = 7.4): 0.3081725
• Log P: 0.30817994
• 摩尔折射率: 100.8679 cm^3
• 极化性: 37.19894 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.42
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5