3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 501710
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CC1)CC(C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)8-12-6-7-18(9-12)14(19)5-4-13-15-11(3)16-17-13/h10,12H,4-9H2,1-3H3,(H,15,16,17)
• InChIKey: JOVPDLXSVIGDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-[3-(3-isobutylpyrrolidin-1-yl)-3-oxopropyl]-5-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7356576
• LogD (pH = 7.4): 1.7286812
• Log P: 1.7364529
• 摩尔折射率: 76.2567 cm^3
• 极化性: 28.758974 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5