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

• ChemBase编号: 844323
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H15N7O/c23-15(16-9-14-19-18-13-7-4-8-21(13)14)12-10-22(20-17-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,16,23)
• InChIKey: ZEFPHGQPBRKMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.493212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43044245
• LogD (pH = 7.4): 0.43078107
• Log P: 0.4308168
• 摩尔折射率: 85.7231 cm^3
• 极化性: 31.407095 Å^3
• 极化表面积: 90.52 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: 1
• Log P: -0.12
• LOG S: -2.66
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4