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

• ChemBase编号: 425245
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nccc(C#N)c2)CCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H20N8/c1-24-17(12-25-8-6-20-13-25)22-23-18(24)15-3-2-7-26(11-15)16-9-14(10-19)4-5-21-16/h4-6,8-9,13,15H,2-3,7,11-12H2,1H3
• InChIKey: SXVCPOKFCHXTGE-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}pyridine-4-carbonitrile
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38416678
• LogD (pH = 7.4): 0.84972554
• Log P: 0.91044533
• 摩尔折射率: 100.3065 cm^3
• 极化性: 36.280434 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: 0.2
• LOG S: -3.49
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4