4-ethyl-3-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 474651
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(=O)n(nc1CC1CCN(CC1)C/C=C/c1ccc(F)cc1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C/C=C/c2ccc(cc2)F)nn(c1=O)C
• InChI: InChI=1S/C20H27FN4O/c1-3-25-19(22-23(2)20(25)26)15-17-10-13-24(14-11-17)12-4-5-16-6-8-18(21)9-7-16/h4-9,17H,3,10-15H2,1-2H3/b5-4+
• InChIKey: WJFLVLXZFABNSW-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}methyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48855397
• LogD (pH = 7.4): 2.2323823
• Log P: 3.3966198
• 摩尔折射率: 103.1566 cm^3
• 极化性: 38.73637 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6