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

• ChemBase编号: 864625
• 分子式: C18H18F3N5O2
• 平均质量: 393.3630296
• 单一同位素质量: 393.1412595
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1n[nH]c(=O)[nH]1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N5O2/c1-10-13(9-26-8-2-3-14(26)15-23-17(27)25-24-15)22-16(28-10)11-4-6-12(7-5-11)18(19,20)21/h4-7,14H,2-3,8-9H2,1H3,(H2,23,24,25,27)
• InChIKey: YMDIGOFFARBTMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.384958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3473778
• LogD (pH = 7.4): 2.7484305
• Log P: 2.7994103
• 摩尔折射率: 104.9057 cm^3
• 极化性: 35.53987 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.67
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4