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

• ChemBase编号: 552513
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1cccnc1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C22H22N6O/c1-29-18-5-6-20(28-10-3-9-26-28)17(12-18)14-27-11-7-19-21(25-15-24-19)22(27)16-4-2-8-23-13-16/h2-6,8-10,12-13,15,22H,7,11,14H2,1H3,(H,24,25)
• InChIKey: NNCKDXFXMLOAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0798227
• LogD (pH = 7.4): 1.9252028
• Log P: 1.98021
• 摩尔折射率: 111.9693 cm^3
• 极化性: 43.102795 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.36
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5