N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 844833
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-16-14(6-7-20-17)21-12-22-16)23(11-15-19-8-9-25-15)10-13-4-2-1-3-5-13/h1-5,8-9,12,17,20H,6-7,10-11H2,(H,21,22)
• InChIKey: CPPUYVVXQISXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-benzyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22641729
• LogD (pH = 7.4): 0.93574804
• Log P: 1.0414177
• 摩尔折射率: 96.3924 cm^3
• 极化性: 37.086388 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5