2-(4-{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: 828593
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H22N8/c1-14-21-7-10-27(14)13-18-23-24-19(25(18)2)16-4-8-26(9-5-16)17-11-15(12-20)3-6-22-17/h3,6-7,10-11,16H,4-5,8-9,13H2,1-2H3
• InChIKey: BOXMJMUYIBCTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{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-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{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): -0.12845246
• LogD (pH = 7.4): 0.6552873
• Log P: 0.8776026
• 摩尔折射率: 104.9012 cm^3
• 极化性: 38.041603 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: 0.25
• LOG S: -3.63
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 4