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

• ChemBase编号: 679313
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H21N5O/c28-18-7-3-5-16(13-18)22-21-19(24-15-25-21)9-12-26(22)14-17-6-4-11-27(17)20-8-1-2-10-23-20/h1-8,10-11,13,15,22,28H,9,12,14H2,(H,24,25)
• InChIKey: GJFPLPNCESJORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2882593
• LogD (pH = 7.4): 3.1610777
• Log P: 3.2244747
• 摩尔折射率: 119.0687 cm^3
• 极化性: 41.425285 Å^3
• 极化表面积: 69.97 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: 1.07
• LOG S: -1.23
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4