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

• ChemBase编号: 358983
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN1C(c2c([nH]cn2)CC1)c1cc(c(cc1)O)OC
• Canonical SMILES: CCn1nc(c(c1C)CN1CCc2c(C1c1ccc(c(c1)OC)O)nc[nH]2)C
• InChI: InChI=1S/C21H27N5O2/c1-5-26-14(3)16(13(2)24-26)11-25-9-8-17-20(23-12-22-17)21(25)15-6-7-18(27)19(10-15)28-4/h6-7,10,12,21,27H,5,8-9,11H2,1-4H3,(H,22,23)
• InChIKey: OHUAZSZXHPPTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.918256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0217429
• LogD (pH = 7.4): 1.8671507
• Log P: 1.924098
• 摩尔折射率: 121.1386 cm^3
• 极化性: 41.464474 Å^3
• 极化表面积: 79.2 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: 2
• Log P: 0.81
• LOG S: -1.67
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5