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

• ChemBase编号: 465246
• 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)c2c(cc(nc2)C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-14-10-15(2)22-11-17(14)20(28)27-7-4-16(5-8-27)19-24-23-18(25(19)3)12-26-9-6-21-13-26/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3
• InChIKey: CHBJCOGVQMNXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.610978
• LogD (pH = 7.4): 0.074243546
• Log P: 0.13872427
• 摩尔折射率: 108.5013 cm^3
• 极化性: 39.753563 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4