2-(4-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 442561
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(Cc1c(nn(c1)CCO)C)C2
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H25N5O2/c1-14-16(12-25(23-14)9-10-26)11-24-8-7-18-19(13-24)22-20(21-18)15-3-5-17(27-2)6-4-15/h3-6,12,26H,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: OFEHQETVFCZCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.323671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6900855
• LogD (pH = 7.4): 0.8685833
• Log P: 1.0695329
• 摩尔折射率: 126.2954 cm^3
• 极化性: 40.384014 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.82
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 6