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

• ChemBase编号: 757424
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: C1(N(Cc2c(n3nccc3)ccc(c2)OC)CCc2c1nc[nH]2)c1n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1nccn1C)nc[nH]2)n1cccn1
• InChI: InChI=1S/C21H23N7O/c1-26-11-8-22-21(26)20-19-17(23-14-24-19)6-10-27(20)13-15-12-16(29-2)4-5-18(15)28-9-3-7-25-28/h3-5,7-9,11-12,14,20H,6,10,13H2,1-2H3,(H,23,24)
• InChIKey: YUPLZLCNXHWNLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5573863
• LogD (pH = 7.4): 1.6302063
• Log P: 1.6806333
• 摩尔折射率: 111.4549 cm^3
• 极化性: 42.573215 Å^3
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.42
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 5