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

• ChemBase编号: 739847
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(c3c(o2)cccc3)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-3-24-19(21-22-20(24)25)12-15-8-10-23(11-9-15)13-18-14(2)16-6-4-5-7-17(16)26-18/h4-7,15H,3,8-13H2,1-2H3,(H,22,25)
• InChIKey: YGEMZKQQFHTLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.541011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29731512
• LogD (pH = 7.4): 1.1580206
• Log P: 2.8357904
• 摩尔折射率: 101.4847 cm^3
• 极化性: 39.863583 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5