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

• ChemBase编号: 590368
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C18H27N5O3/c1-4-6-9-16-19-23(18(25)21(16)5-2)12-17(24)22-10-7-8-14(22)15-11-13(3)20-26-15/h11,14H,4-10,12H2,1-3H3
• InChIKey: CEYXHHZAYXVUPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.477853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5583178
• LogD (pH = 7.4): 1.558322
• Log P: 1.5583221
• 摩尔折射率: 96.9715 cm^3
• 极化性: 36.745235 Å^3

Provided by Chembridge

• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.27