1-(4-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)ethan-1-one

• ChemBase编号: 679242
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(C(=O)C)cc1)Cc1n(ccn1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-13(25)14-3-5-15(6-4-14)19-18-16(21-12-22-18)7-9-24(19)11-17-20-8-10-23(17)2/h3-6,8,10,12,19H,7,9,11H2,1-2H3,(H,21,22)
• InChIKey: JMSDLPWKVAPXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(1-methylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)ethanone
• 别名: 1-(4-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.938609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29832128
• LogD (pH = 7.4): 0.94471663
• Log P: 1.0057552
• 摩尔折射率: 96.8826 cm^3
• 极化性: 36.714615 Å^3
• 极化表面积: 66.81 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: 0.51
• LOG S: -1.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4