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

• ChemBase编号: 349437
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H19N7O2/c22-14(15-7-13-18-17-12-4-1-5-21(12)13)11-9-20(19-16-11)8-10-3-2-6-23-10/h9-10H,1-8H2,(H,15,22)
• InChIKey: MJKNSEFQNNDMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.579011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80892694
• LogD (pH = 7.4): -0.8085828
• Log P: -0.8085526
• 摩尔折射率: 94.5195 cm^3
• 极化性: 30.345394 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.3
• LOG S: -0.86
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5