1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}-1H-pyrazole

• ChemBase编号: 515933
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12C(N(Cc3ncc[nH]3)CCc1[nH]cn2)c1ccc(n2nccc2)cc1
• Canonical SMILES: c1cnn(c1)c1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1[nH]ccn1
• InChI: InChI=1S/C19H19N7/c1-7-24-26(10-1)15-4-2-14(3-5-15)19-18-16(22-13-23-18)6-11-25(19)12-17-20-8-9-21-17/h1-5,7-10,13,19H,6,11-12H2,(H,20,21)(H,22,23)
• InChIKey: DZRVBNNNHCWAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}-1H-pyrazole
• IUPAC传统名: 1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}pyrazole
• 别名: 5-(1H-imidazol-2-ylmethyl)-4-[4-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.448229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08857501
• LogD (pH = 7.4): 1.2381068
• Log P: 1.31025
• 摩尔折射率: 99.9448 cm^3
• 极化性: 38.29921 Å^3
• 极化表面积: 78.42 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: 0.72
• LOG S: -2.33
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 4