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

• ChemBase编号: 427308
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(nccc2)O)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnc1O)Cn1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(12-25-10-4-8-20-25)21-22-16(23)13-5-3-9-24(11-13)18(27)14-6-2-7-19-17(14)26/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,19,26)
• InChIKey: FVBSKJBFQCRZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({3-[4-methyl-5-(1H-pyrazol-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: 10.017482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91307104
• LogD (pH = 7.4): 0.9123506
• Log P: 0.9133864
• 摩尔折射率: 112.0609 cm^3
• 极化性: 36.871555 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: -1.31
• LOG S: -2.07
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4