4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-methyl-3-phenyl-1H-pyrazole

• ChemBase编号: 744771
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-21-9-14(17(20-21)13-5-3-2-4-6-13)10-22-8-7-15-16(11-22)19-12-18-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,18,19)
• InChIKey: FLYDCJVHTKOJBL-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-5-ylmethyl}-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-methyl-3-phenylpyrazole
• 别名: 5-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.005642299
• LogD (pH = 7.4): 1.5508989
• Log P: 1.7942414
• 摩尔折射率: 98.611 cm^3
• 极化性: 34.36339 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3