N-(4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 504764
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(NC(=O)C)cc1)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1c1ccc(cc1)NC(=O)C)nc[nH]2
• InChI: InChI=1S/C19H23N7O/c1-3-26-17(21-12-23-26)10-25-9-8-16-18(22-11-20-16)19(25)14-4-6-15(7-5-14)24-13(2)27/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,20,22)(H,24,27)
• InChIKey: ZGSHUPNTYDIMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide
• 别名: N-(4-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10887889
• LogD (pH = 7.4): 0.6331806
• Log P: 0.67876035
• 摩尔折射率: 116.3174 cm^3
• 极化性: 38.823494 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -0.02
• LOG S: -3.16
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5