5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 329004
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C19H19N3O2S/c1-12-6-16-17(24-11-23-16)7-14(12)8-22-4-2-15-18(21-10-20-15)19(22)13-3-5-25-9-13/h3,5-7,9-10,19H,2,4,8,11H2,1H3,(H,20,21)
• InChIKey: TUEJPVNRCFKBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.136773
• LogD (pH = 7.4): 3.1137948
• Log P: 3.186832
• 摩尔折射率: 97.2152 cm^3
• 极化性: 37.289482 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3