N-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 524665
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H18N6O/c1-24-16-7-3-2-6-15(16)23-18(24)17-21-9-11-25(17)12-10-22-19(26)14-5-4-8-20-13-14/h2-9,11,13H,10,12H2,1H3,(H,22,26)
• InChIKey: HWGIBIWKGHSILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]ethyl}pyridine-3-carboxamide
• 别名: N-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.825701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5765126
• LogD (pH = 7.4): 1.6480708
• Log P: 1.6490661
• 摩尔折射率: 118.6909 cm^3
• 极化性: 38.02689 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5