2-(morpholin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 509018
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C12H19N5O2/c18-12(6-9-8-19-5-3-13-9)14-7-11-16-15-10-2-1-4-17(10)11/h9,13H,1-8H2,(H,14,18)
• InChIKey: DGDXSUROEIJARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2167273
• LogD (pH = 7.4): -2.4997928
• Log P: -1.9274207
• 摩尔折射率: 70.2843 cm^3
• 极化性: 26.555841 Å^3
• 极化表面积: 81.07 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: -2.71
• LOG S: -0.13
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4