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

• ChemBase编号: 728089
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H22N6/c1-2-6-19(15-28-11-4-10-26-28)18(5-1)14-27-12-8-20-21(25-16-24-20)22(27)17-7-3-9-23-13-17/h1-7,9-11,13,16,22H,8,12,14-15H2,(H,24,25)
• InChIKey: DNBDQELHOIBPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-[2-(1H-pyrazol-1-ylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2519201
• LogD (pH = 7.4): 2.1439552
• Log P: 2.2043958
• 摩尔折射率: 120.6604 cm^3
• 极化性: 41.67532 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.18
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5