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

• ChemBase编号: 702514
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1n(ccc1)C(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)25-11-4-5-19(25)21(26)24-12-10-17-18(13-24)23-20(22-17)15-6-8-16(27-3)9-7-15/h4-9,11,14H,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: RXOKYNCOQAHLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8044405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.292567
• LogD (pH = 7.4): 2.5493288
• Log P: 2.5539446
• 摩尔折射率: 115.5377 cm^3
• 极化性: 40.294224 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4