1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 404080
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c2c([nH]c1COCC(=O)N1Cc3c([nH]cn3)CC1)cccc2C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H19N5O2/c1-11-3-2-4-13-17(11)21-15(20-13)8-24-9-16(23)22-6-5-12-14(7-22)19-10-18-12/h2-4,10H,5-9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: PUAHDYYQCZDPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 5-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.629689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41189715
• LogD (pH = 7.4): 0.24013832
• Log P: 0.25892454
• 摩尔折射率: 88.9467 cm^3
• 极化性: 35.030262 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.46
• LOG S: -2.82
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4