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

• ChemBase编号: 493913
• 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)c2cc(ncc2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-3-17-12-16(4-7-22-17)20(28)27-9-5-15(6-10-27)19-24-23-18(25(19)2)13-26-11-8-21-14-26/h4,7-8,11-12,14-15H,3,5-6,9-10,13H2,1-2H3
• InChIKey: DDGAIPIRXWXVSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20976472
• LogD (pH = 7.4): 0.2650002
• Log P: 0.32583874
• 摩尔折射率: 108.087 cm^3
• 极化性: 39.82836 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: -0.2
• LOG S: -3.11
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5