5-methyl-1-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 435449
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(CC(=O)N2CCC(c3n(cnn3)C)CC2)C(=O)CCC1C
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CN1C(C)CCC1=O
• InChI: InChI=1S/C15H23N5O2/c1-11-3-4-13(21)20(11)9-14(22)19-7-5-12(6-8-19)15-17-16-10-18(15)2/h10-12H,3-9H2,1-2H3
• InChIKey: AVQOTKKOLJPDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-{2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 5-methyl-1-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.4676
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2836063
• LogD (pH = 7.4): -1.2834462
• Log P: -1.283444
• 摩尔折射率: 83.5782 cm^3
• 极化性: 31.138302 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.47
• LOG S: -1.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3