3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 488209
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(nccc2)O)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1O)Cn1cncn1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(9-25-11-18-10-20-25)21-22-15(23)12-4-7-24(8-5-12)17(27)13-3-2-6-19-16(13)26/h2-3,6,10-12H,4-5,7-9H2,1H3,(H,19,26)
• InChIKey: HFQXBQOGLYSJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.018016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07055379
• LogD (pH = 7.4): 0.069923624
• Log P: 0.0709593
• 摩尔折射率: 111.389 cm^3
• 极化性: 36.030396 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -2.38
• LOG S: -1.16
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4