4-chloro-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 572330
• 分子式: C16H14ClN5O2
• 平均质量: 343.76766
• 单一同位素质量: 343.08360239
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(ccc(c1)Cl)O)C2)c1c[nH]nc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)O
• InChI: InChI=1S/C16H14ClN5O2/c17-10-1-2-14(23)11(5-10)16(24)22-4-3-12-13(8-22)21-15(20-12)9-6-18-19-7-9/h1-2,5-7,23H,3-4,8H2,(H,18,19)(H,20,21)
• InChIKey: SCKDYSBFOVTGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• 别名: 4-chloro-2-{[2-(1H-pyrazol-4-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: 7.6428814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8565896
• LogD (pH = 7.4): 1.7728851
• Log P: 1.969335
• 摩尔折射率: 100.8472 cm^3
• 极化性: 33.96076 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.54
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 2