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

• ChemBase编号: 506433
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12C(C(=O)NCc3cc4c(OCO4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O3/c20-15(14-13-10(3-4-16-14)18-7-19-13)17-6-9-1-2-11-12(5-9)22-8-21-11/h1-2,5,7,14,16H,3-4,6,8H2,(H,17,20)(H,18,19)
• InChIKey: CXLYEILGRDCFSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877936
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2545642
• LogD (pH = 7.4): -0.115381755
• Log P: -0.015457255
• 摩尔折射率: 78.1146 cm^3
• 极化性: 30.368149 Å^3
• 极化表面积: 88.27 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: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.08
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 3