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

• ChemBase编号: 598063
• 分子式: C19H21N3S
• 平均质量: 323.45514
• 单一同位素质量: 323.14561869
• SMILES: c12C(N(Cc3c(ccs3)C)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H21N3S/c1-14-8-10-23-18(14)12-22-9-7-16-19(21-13-20-16)17(22)11-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: XSHIXCGMPMWBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5297441
• LogD (pH = 7.4): 3.0771263
• Log P: 3.984699
• 摩尔折射率: 95.9874 cm^3
• 极化性: 36.589924 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.72
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4