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

• ChemBase编号: 586027
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2c([nH]cn2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1c1ccccc1Cl)nc[nH]2)C
• InChI: InChI=1S/C20H24ClN5/c1-4-26-14(3)16(13(2)24-26)11-25-10-9-18-19(23-12-22-18)20(25)15-7-5-6-8-17(15)21/h5-8,12,20H,4,9-11H2,1-3H3,(H,22,23)
• InChIKey: IRFAZPVAHBNUOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.938328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0818853
• LogD (pH = 7.4): 2.9332833
• Log P: 2.9893794
• 摩尔折射率: 117.4993 cm^3
• 极化性: 40.205795 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4