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

• ChemBase编号: 838649
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cnc(C#N)cc2)CCC1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H20N8O/c1-25-17(12-26-8-6-21-13-26)23-24-18(25)15-3-2-7-27(11-15)19(28)14-4-5-16(9-20)22-10-14/h4-6,8,10,13,15H,2-3,7,11-12H2,1H3
• InChIKey: NSEGHMFLTOJPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6336848
• LogD (pH = 7.4): -0.16892272
• Log P: -0.10821331
• 摩尔折射率: 104.0642 cm^3
• 极化性: 38.08873 Å^3
• 极化表面积: 105.52 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: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.62
• 极化表面积: 105.52 Å^2
• 可自由旋转的化学键: 4