N,1-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 544564
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)c1cc(n3cnnc3)ccc1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-20-18(26)16-9-13-6-7-24(10-17(13)23(16)2)19(27)14-4-3-5-15(8-14)25-11-21-22-12-25/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,20,26)
• InChIKey: MLINMQDIKZRGKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 114.4022 cm^3
• 极化性: 37.915104 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.484217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056055523
• LogD (pH = 7.4): 0.056189768
• Log P: 0.05619148

Provided by Chembridge

• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.02