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

• ChemBase编号: 392251
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2oc(cc2)CCC)CC1)CC
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H28N4O2/c1-3-5-15-6-7-16(24-15)13-21-10-8-14(9-11-21)12-17-19-20-18(23)22(17)4-2/h6-7,14H,3-5,8-13H2,1-2H3,(H,20,23)
• InChIKey: IDUBUYYMDRYYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(5-propyl-2-furyl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.522875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3049235
• LogD (pH = 7.4): 1.4265118
• Log P: 2.5252433
• 摩尔折射率: 94.3905 cm^3
• 极化性: 36.04314 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.1
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 7