5-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 641129
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12C(N(Cc3cc4c(OCO4)cc3)CCc1[nH]cn2)c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O2/c1-2-15-4-3-5-17(10-15)22-21-18(23-13-24-21)8-9-25(22)12-16-6-7-19-20(11-16)27-14-26-19/h2-7,10-11,13,22H,1,8-9,12,14H2,(H,23,24)
• InChIKey: IRWBYYOTNBAISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-4-(3-vinylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6865106
• LogD (pH = 7.4): 3.569614
• Log P: 3.6296706
• 摩尔折射率: 104.7545 cm^3
• 极化性: 40.389126 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4