N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 499341
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: CN(C(=O)C1NCCc2c1nc[nH]2)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C17H17ClN4OS/c1-22(8-13-14(18)10-4-2-3-5-12(10)24-13)17(23)16-15-11(6-7-19-16)20-9-21-15/h2-5,9,16,19H,6-8H2,1H3,(H,20,21)
• InChIKey: FUFLWGZFBPDNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92914885
• LogD (pH = 7.4): 2.0916808
• Log P: 2.1974943
• 摩尔折射率: 95.1734 cm^3
• 极化性: 37.769657 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3