N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 610065
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C(=O)(N1C(CC(=O)NCCc2n(cnn2)CC)COCC1)N1CCCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1COCCN1C(=O)N1CCCC1
• InChI: InChI=1S/C17H28N6O3/c1-2-21-13-19-20-15(21)5-6-18-16(24)11-14-12-26-10-9-23(14)17(25)22-7-3-4-8-22/h13-14H,2-12H2,1H3,(H,18,24)
• InChIKey: MNFHGSDEDBMDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.500591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5542834
• LogD (pH = 7.4): -1.5541234
• Log P: -1.5541214
• 摩尔折射率: 97.9733 cm^3
• 极化性: 36.686375 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.34
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6