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

• ChemBase编号: 415499
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H20N8/c1-24-17(12-25-10-7-20-13-25)22-23-18(24)14-5-8-26(9-6-14)16-4-2-3-15(11-19)21-16/h2-4,7,10,13-14H,5-6,8-9,12H2,1H3
• InChIKey: MLROQLKXSYNEGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6138298
• LogD (pH = 7.4): 1.0796648
• Log P: 1.1403883
• 摩尔折射率: 100.0885 cm^3
• 极化性: 36.28669 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: 0.28
• LOG S: -3.56
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4