5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 550826
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n12c(nnc1CCC2)CNC(=O)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H19N5O2/c1-2-5-18-9-10(7-13(18)20)14(21)15-8-12-17-16-11-4-3-6-19(11)12/h2,10H,1,3-9H2,(H,15,21)
• InChIKey: PJFBJAFVTCBRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(prop-2-en-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5372103
• LogD (pH = 7.4): -1.5368416
• Log P: -1.5368364
• 摩尔折射率: 78.4654 cm^3
• 极化性: 28.984169 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5