2-{5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase编号: 496633
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc3ncn(c3cc1)CCO)C2)c1c[nH]nc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H19N7O2/c27-6-5-26-11-20-15-7-12(1-2-17(15)26)19(28)25-4-3-14-16(10-25)24-18(23-14)13-8-21-22-9-13/h1-2,7-9,11,27H,3-6,10H2,(H,21,22)(H,23,24)
• InChIKey: IZJODBATHRNDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzodiazol-1-yl}ethanol
• 别名: 2-(5-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.113476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.33498132
• LogD (pH = 7.4): -0.1638534
• Log P: -0.16131213
• 摩尔折射率: 114.161 cm^3
• 极化性: 39.985794 Å^3
• 极化表面积: 115.72 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: 5
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.67
• 极化表面积: 115.72 Å^2
• 可自由旋转的化学键: 4