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

• ChemBase编号: 401436
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H29N5O3/c1-5-7-10-16-20-24(19(26)22(16)6-2)12-17(25)23-11-8-9-15(23)18-13(3)21-27-14(18)4/h15H,5-12H2,1-4H3
• InChIKey: DUJUONMBQMOLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.8378419
• LogD (pH = 7.4): 1.8378817
• Log P: 1.8378822
• 摩尔折射率: 102.2437 cm^3
• 极化性: 38.50128 Å^3
• 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: 15.497108
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 0.6
• LOG S: -2.45
• 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