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

• ChemBase编号: 499144
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C/C(=C/c2occc2)/C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H26N4O2/c1-3-22-17(19-20-18(22)23)12-15-6-8-21(9-7-15)13-14(2)11-16-5-4-10-24-16/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3,(H,20,23)/b14-11+
• InChIKey: RAQMYCGEVJKFSC-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-4-yl}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-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.521118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4812096
• LogD (pH = 7.4): 1.2803563
• Log P: 2.3338497
• 摩尔折射率: 94.7164 cm^3
• 极化性: 35.953358 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.2
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 6