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

• ChemBase编号: 711016
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cn(nc2)CC)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N6O/c1-3-21-12-14(10-17-21)11-20-7-5-13(6-8-20)9-15-18-19-16(23)22(15)4-2/h10,12-13H,3-9,11H2,1-2H3,(H,19,23)
• InChIKey: CWJQYNVWPYNRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.520479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5369289
• LogD (pH = 7.4): 0.23284854
• Log P: 1.2049941
• 摩尔折射率: 101.3769 cm^3
• 极化性: 34.146114 Å^3
• 极化表面积: 65.76 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: -0.47
• LOG S: -2.43
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6