2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 496528
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2c(nc[nH]2)C)n(C2CCN(c3c(C#N)cccn3)CC2)ccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H19N7/c1-13-16(23-12-22-13)18-21-7-10-25(18)15-4-8-24(9-5-15)17-14(11-19)3-2-6-20-17/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: OQOJJVYMNOZZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.186127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62413037
• LogD (pH = 7.4): 1.1731677
• Log P: 1.186931
• 摩尔折射率: 106.2627 cm^3
• 极化性: 36.051838 Å^3
• 极化表面积: 86.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 86.42 Å^2
• 可自由旋转的化学键: 3