6-{5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-ethyl-1H-indole

• ChemBase编号: 503936
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c(n(nc1)C)C)CN1C(c2c([nH]cn2)CC1)c1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)C1N(CCc2c1nc[nH]2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H26N6/c1-4-27-9-7-16-5-6-17(11-20(16)27)22-21-19(23-14-24-21)8-10-28(22)13-18-12-25-26(3)15(18)2/h5-7,9,11-12,14,22H,4,8,10,13H2,1-3H3,(H,23,24)
• InChIKey: VPAIOFMZBMMUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-ethyl-1H-indole
• IUPAC传统名: 6-{5-[(1,5-dimethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-ethylindole
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-1H-indol-6-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.648329
• LogD (pH = 7.4): 2.5179849
• Log P: 2.5764024
• 摩尔折射率: 124.0862 cm^3
• 极化性: 43.566917 Å^3
• 极化表面积: 54.67 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.37
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 4