2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 844379
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(C#N)ccc(n2)C)CCC1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H22N8/c1-14-5-6-15(10-20)18(22-14)27-8-3-4-16(11-27)19-24-23-17(25(19)2)12-26-9-7-21-13-26/h5-7,9,13,16H,3-4,8,11-12H2,1-2H3
• InChIKey: IXVDWVFPYCBDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5109234
• LogD (pH = 7.4): 0.9810373
• Log P: 1.0418155
• 摩尔折射率: 104.898 cm^3
• 极化性: 38.044014 Å^3
• 极化表面积: 88.45 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: 0.94
• LOG S: -2.91
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4