4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(4-methoxyphenyl)-5-methyl-1H-pyrazole

• ChemBase编号: 445018
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5O/c1-11-14(16-17-15(7-8-18-16)19-10-20-17)9-21-22(11)12-3-5-13(23-2)6-4-12/h3-6,9-10,16,18H,7-8H2,1-2H3,(H,19,20)
• InChIKey: YFGTYLJLQTZGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(4-methoxyphenyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(4-methoxyphenyl)-5-methylpyrazole
• 别名: 4-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08096854
• LogD (pH = 7.4): 1.123224
• Log P: 1.2899226
• 摩尔折射率: 89.3686 cm^3
• 极化性: 34.326492 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.53
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3