2-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 525027
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: c1(n(cnc1)CC)CNC(=O)c1cc(ncc1)Cl
• Canonical SMILES: CCn1cncc1CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H13ClN4O/c1-2-17-8-14-6-10(17)7-16-12(18)9-3-4-15-11(13)5-9/h3-6,8H,2,7H2,1H3,(H,16,18)
• InChIKey: PCFXKAWHSPDULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(3-ethylimidazol-4-yl)methyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.781015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28449482
• LogD (pH = 7.4): 0.7277905
• Log P: 0.76059985
• 摩尔折射率: 70.8325 cm^3
• 极化性: 26.093756 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3