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

• ChemBase编号: 621754
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncccc2O)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ncccc1O)Cn1cncn1
• InChI: InChI=1S/C18H22N8O2/c1-2-26-15(10-25-12-19-11-21-25)22-23-17(26)13-5-8-24(9-6-13)18(28)16-14(27)4-3-7-20-16/h3-4,7,11-13,27H,2,5-6,8-10H2,1H3
• InChIKey: HWIOZGZXIVSYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.523371
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21473967
• LogD (pH = 7.4): -0.017360426
• Log P: 0.21916005
• 摩尔折射率: 115.4521 cm^3
• 极化性: 37.86044 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.06
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5