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

• ChemBase编号: 351508
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(nn(c1=O)C)C1CN(C/C(=C/c2occc2)/C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-17(19-20(3)18(22)23)15-7-5-9-21(13-15)12-14(2)11-16-8-6-10-24-16/h6,8,10-11,15H,4-5,7,9,12-13H2,1-3H3/b14-11+
• InChIKey: ONNBLRCPAOZJHV-SDNWHVSQSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-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): 0.82559955
• LogD (pH = 7.4): 2.3134916
• Log P: 2.5248318
• 摩尔折射率: 94.884 cm^3
• 极化性: 35.953358 Å^3
• 极化表面积: 52.29 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.91
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 5