1-methyl-3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 347839
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1c(n2nccc2)cccc1
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C17H15N5O/c1-20-15-7-9-18-11-16(15)21(17(20)23)12-13-5-2-3-6-14(13)22-10-4-8-19-22/h2-11H,12H2,1H3
• InChIKey: JLPFTBBKLRTOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-{[2-(pyrazol-1-yl)phenyl]methyl}imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-[2-(1H-pyrazol-1-yl)benzyl]-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8196416
• LogD (pH = 7.4): 1.8279206
• Log P: 1.8280274
• 摩尔折射率: 87.044 cm^3
• 极化性: 33.210075 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.19
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 3