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

• ChemBase编号: 469468
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1nc(c[nH]1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-9-19-17(20-11)18(24)23-7-6-14-15(10-23)22-16(21-14)12-4-3-5-13(8-12)25-2/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: CRMGFNUCYORMGO-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]-4-methyl-1H-imidazole
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-methyl-1H-imidazole
• 别名: 2-(3-methoxyphenyl)-5-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.0995455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72940904
• LogD (pH = 7.4): 0.94375986
• Log P: 0.9474454
• 摩尔折射率: 103.8608 cm^3
• 极化性: 35.740288 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.74
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3