1-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1H-pyrazole

• ChemBase编号: 417225
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(Cn1nccc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(Cn1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-14(12-24-9-4-8-20-24)23-10-7-17-18(13-23)22-19(21-17)15-5-3-6-16(11-15)25-2/h3-6,8-9,11,14H,7,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: YTDCDTDAFRNWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2214051
• LogD (pH = 7.4): 1.8548094
• Log P: 2.1220875
• 摩尔折射率: 119.3068 cm^3
• 极化性: 38.014732 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.84
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5