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

• ChemBase编号: 623441
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(nccc2)O)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnc1O)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(11-24-9-7-19-12-24)21-22-16(23)13-4-3-8-25(10-13)18(27)14-5-2-6-20-17(14)26/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3,(H,20,26)
• InChIKey: AQCQVARPHPWYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0652297
• LogD (pH = 7.4): 0.52899075
• Log P: 0.5907324
• 摩尔折射率: 101.009 cm^3
• 极化性: 36.877598 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.75
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4