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

• ChemBase编号: 525536
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(ccnc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cnccc1C)Cn1cncc1
• InChI: InChI=1S/C19H23N7O/c1-14-5-6-20-10-16(14)19(27)26-8-3-4-15(11-26)18-23-22-17(24(18)2)12-25-9-7-21-13-25/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3
• InChIKey: ZSTOKSDYGFIICC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40869895
• LogD (pH = 7.4): 0.10192682
• Log P: 0.16326156
• 摩尔折射率: 103.7558 cm^3
• 极化性: 37.99236 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: -0.59
• LOG S: -2.67
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4