2-(3-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 778732
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(OCc2ncccc2)ccc1)c1c[nH]nc1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C22H22N6O/c1-2-8-23-18(5-1)15-29-19-6-3-4-16(10-19)13-28-9-7-20-21(14-28)27-22(26-20)17-11-24-25-12-17/h1-6,8,10-12H,7,9,13-15H2,(H,24,25)(H,26,27)
• InChIKey: GIJDBACWYLTIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-(1H-pyrazol-4-yl)-5-[3-(pyridin-2-ylmethoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.576717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31113666
• LogD (pH = 7.4): 1.8662114
• Log P: 2.0928612
• 摩尔折射率: 122.1291 cm^3
• 极化性: 43.109917 Å^3
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -1.21
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 6