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

• ChemBase编号: 839623
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc(c2n[nH]cc2)cc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H19N7O/c1-24-9-7-19-18(24)17-16-14(20-11-21-16)5-8-25(17)10-12-2-3-15(26-12)13-4-6-22-23-13/h2-4,6-7,9,11,17H,5,8,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: FUARTWNIVYQZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)imidazole
• 别名: 4-(1-methyl-1H-imidazol-2-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: 12.727638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05001517
• LogD (pH = 7.4): 1.0200875
• Log P: 1.0699935
• 摩尔折射率: 97.35 cm^3
• 极化性: 37.617645 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: -0.03
• LOG S: -2.02
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4