6-methoxy-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 422662
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n12c(nnc1CCC2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H19N5O3/c1-25-10-4-5-13-11(7-10)12(8-16(23)19-13)17(24)18-9-15-21-20-14-3-2-6-22(14)15/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,18,24)(H,19,23)
• InChIKey: DQKVJAMGKXDBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.759154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7094868
• LogD (pH = 7.4): -0.7091192
• Log P: -0.7091128
• 摩尔折射率: 92.9512 cm^3
• 极化性: 33.962193 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.28
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4