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

• ChemBase编号: 741494
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-4-6-10-18-21-24(20(26)23(18)5-2)14-19(25)22-12-17(13-22)27-16-9-7-8-15(3)11-16/h7-9,11,17H,4-6,10,12-14H2,1-3H3
• InChIKey: IHZKDOXVDBGDFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525291
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9980807
• LogD (pH = 7.4): 2.9980807
• Log P: 2.9980807
• 摩尔折射率: 102.5313 cm^3
• 极化性: 39.551476 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 8