3-butyl-1-{2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 569146
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2nc(no2)C2CC2)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCC1c1onc(n1)C1CC1
• InChI: InChI=1S/C19H28N6O3/c1-3-5-8-15-21-25(19(27)23(15)4-2)12-16(26)24-11-6-7-14(24)18-20-17(22-28-18)13-9-10-13/h13-14H,3-12H2,1-2H3
• InChIKey: SEDXYXJMAXAAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-{2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-{2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-butyl-2-{2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.461772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.140401
• LogD (pH = 7.4): 3.140401
• Log P: 3.140401
• 摩尔折射率: 103.1023 cm^3
• 极化性: 38.85841 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.89
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 8