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

• ChemBase编号: 634469
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12C(C(=O)NCCCn3nnc4c3cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N7O/c24-16(15-14-12(6-8-17-15)19-10-20-14)18-7-3-9-23-13-5-2-1-4-11(13)21-22-23/h1-2,4-5,10,15,17H,3,6-9H2,(H,18,24)(H,19,20)
• InChIKey: UHYYDWNYLNWRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.289228
• LogD (pH = 7.4): -0.14976233
• Log P: -0.049770806
• 摩尔折射率: 99.9056 cm^3
• 极化性: 34.993015 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.05
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5