1,5-dimethyl-4-(5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-pyrazole

• ChemBase编号: 647465
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2oc(c3n[nH]cc3)cc2)c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)C1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N7O/c1-12-14(9-23-25(12)2)19-18-16(20-11-21-18)6-8-26(19)10-13-3-4-17(27-13)15-5-7-22-24-15/h3-5,7,9,11,19H,6,8,10H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: JDBQBWOJXBYSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-(5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-pyrazole
• IUPAC传统名: 1,5-dimethyl-4-(5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyrazole
• 别名: 4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.750767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20110916
• LogD (pH = 7.4): 1.1465075
• Log P: 1.214664
• 摩尔折射率: 114.0744 cm^3
• 极化性: 39.372227 Å^3
• 极化表面积: 91.56 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: 2
• Log P: 0.16
• LOG S: -2.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4