5-methoxy-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 443658
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c(cc(cc1)OC)O)C2
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-26-13-4-5-14(17(24)9-13)19(25)23-8-6-15-16(11-23)22-18(21-15)12-3-2-7-20-10-12/h2-5,7,9-10,24H,6,8,11H2,1H3,(H,21,22)
• InChIKey: HPDIUDBXKNEIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.085471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.515689
• LogD (pH = 7.4): 1.6022959
• Log P: 1.6857626
• 摩尔折射率: 106.6613 cm^3
• 极化性: 36.861244 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.51
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3