2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methyl-1H-pyrrole

• ChemBase编号: 523410
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1n(ccc1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H20N4O2/c1-22-9-4-7-17(22)19(24)23-10-8-15-16(12-23)21-18(20-15)13-5-3-6-14(11-13)25-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,21)
• InChIKey: LUDAJNYJNBTYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methyl-1H-pyrrole
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpyrrole
• 别名: 2-(3-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5643035
• LogD (pH = 7.4): 1.77696
• Log P: 1.7805617
• 摩尔折射率: 106.3703 cm^3
• 极化性: 36.614517 Å^3
• 极化表面积: 63.15 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: 0.77
• LOG S: -2.31
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3