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

• ChemBase编号: 682301
• 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)c2cnc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(nc1)C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-3-27-18(13-25-11-8-21-14-25)23-24-19(27)16-6-9-26(10-7-16)20(28)17-5-4-15(2)22-12-17/h4-5,8,11-12,14,16H,3,6-7,9-10,13H2,1-2H3
• InChIKey: CQVVGXAETCHIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5720698
• LogD (pH = 7.4): -0.07897283
• Log P: -0.01788916
• 摩尔折射率: 108.2087 cm^3
• 极化性: 39.82914 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: -0.11
• LOG S: -3.18
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5