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

• ChemBase编号: 485782
• 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(Cn1cncc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(Cn1cncc1)C
• InChI: InChI=1S/C19H23N5O/c1-14(11-23-9-7-20-13-23)24-8-6-17-18(12-24)22-19(21-17)15-4-3-5-16(10-15)25-2/h3-5,7,9-10,13-14H,6,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: RRIDPDPSVVZSEQ-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-imidazole
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}imidazole
• 别名: 5-[2-(1H-imidazol-1-yl)-1-methylethyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61430454
• LogD (pH = 7.4): 1.4474269
• Log P: 1.7994336
• 摩尔折射率: 108.2549 cm^3
• 极化性: 38.020668 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: 2.37
• LOG S: -2.68
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5