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

• ChemBase编号: 688756
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nccc(C#N)c2)CCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H22N8/c1-14-21-7-9-26(14)13-18-23-24-19(25(18)2)16-4-3-8-27(12-16)17-10-15(11-20)5-6-22-17/h5-7,9-10,16H,3-4,8,12-13H2,1-2H3
• InChIKey: HTFAGESUINFLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): 0.027619187
• LogD (pH = 7.4): 0.81119686
• Log P: 1.0335101
• 摩尔折射率: 104.7472 cm^3
• 极化性: 38.041286 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: -3.66
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4