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

• ChemBase编号: 386796
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C19H21N5O/c1-11-7-12(2)18-14(9-13(3)21-15(18)8-11)19(25)20-10-17-23-22-16-5-4-6-24(16)17/h7-9H,4-6,10H2,1-3H3,(H,20,25)
• InChIKey: PUKIOPIAJXCYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.62646
• LogD (pH = 7.4): 1.6555082
• Log P: 1.6558914
• 摩尔折射率: 97.9716 cm^3
• 极化性: 37.07243 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3