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

• ChemBase编号: 751798
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)Cn1cncc1)CC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C19H22N8/c1-2-27-18(13-25-10-7-21-14-25)23-24-19(27)16-4-8-26(9-5-16)17-11-15(12-20)3-6-22-17/h3,6-7,10-11,14,16H,2,4-5,8-9,13H2,1H3
• InChIKey: ZPTOFHONYZKITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.5849493
• LogD (pH = 7.4): 1.0506247
• Log P: 1.1113458
• 摩尔折射率: 105.2091 cm^3
• 极化性: 38.11742 Å^3
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.71
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5