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

• ChemBase编号: 547120
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N1C(CC(=O)NCc2n3c(nn2)CCC3)COCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCOCC1CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H25N5O4S/c1-2-8-25(22,23)20-6-7-24-11-12(20)9-15(21)16-10-14-18-17-13-4-3-5-19(13)14/h12H,2-11H2,1H3,(H,16,21)
• InChIKey: YSCKIXHDMAIDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.061294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7912941
• LogD (pH = 7.4): -1.7909256
• Log P: -1.79092
• 摩尔折射率: 92.8476 cm^3
• 极化性: 35.954315 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.12
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6