2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase编号: 745926
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ccc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(n1)C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-3-27-18(13-25-12-9-21-14-25)23-24-19(27)16-7-10-26(11-8-16)20(28)17-6-4-5-15(2)22-17/h4-6,9,12,14,16H,3,7-8,10-11,13H2,1-2H3
• InChIKey: RPBZYSMONDPKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• 别名: 2-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15759422
• LogD (pH = 7.4): 0.30725086
• Log P: 0.36796117
• 摩尔折射率: 107.8367 cm^3
• 极化性: 39.8342 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5