4-tert-butyl-2-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 326291
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C2N(Cc3cc(C(C)(C)C)ccc3O)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)16-5-6-18(27)14(9-16)12-26-8-7-17-19(23-13-22-17)20(26)15-10-24-25(4)11-15/h5-6,9-11,13,20,27H,7-8,12H2,1-4H3,(H,22,23)
• InChIKey: XONJXXKFJJZHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 4-tert-butyl-2-{[4-(1-methylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• 别名: 4-tert-butyl-2-{[4-(1-methyl-1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.971627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6330377
• LogD (pH = 7.4): 2.807178
• Log P: 2.9390862
• 摩尔折射率: 118.8515 cm^3
• 极化性: 40.86445 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.42
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4