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

• ChemBase编号: 653327
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cncc1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17(13-24-11-8-21-14-24)22-23-18(26)15-5-9-25(10-6-15)19(27)16-4-3-7-20-12-16/h3-4,7-8,11-12,14-15H,2,5-6,9-10,13H2,1H3
• InChIKey: SCIAOJAOFHTOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.69

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6796729
• LogD (pH = 7.4): -0.21003124
• Log P: -0.14925933
• 摩尔折射率: 103.6172 cm^3
• 极化性: 38.067825 Å^3
• 极化表面积: 81.73 Å^2