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

• ChemBase编号: 685797
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C18H22N8O/c1-2-26-16(11-25-13-20-12-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-3-7-19-10-15/h3-4,7,10,12-14H,2,5-6,8-9,11H2,1H3
• InChIKey: MYJQCIPBIVBBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.51843685
• LogD (pH = 7.4): -0.51319224
• Log P: -0.51312494
• 摩尔折射率: 113.8432 cm^3
• 极化性: 37.2069 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.14
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5