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

• ChemBase编号: 633124
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCCn2cncc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C16H24N6O2/c1-2-22-15(18-19-16(22)24)13-5-9-21(10-6-13)14(23)4-3-8-20-11-7-17-12-20/h7,11-13H,2-6,8-10H2,1H3,(H,19,24)
• InChIKey: WJXMPQINRZZVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49326783
• LogD (pH = 7.4): -0.029409558
• Log P: 0.03960059
• 摩尔折射率: 89.6132 cm^3
• 极化性: 33.96054 Å^3
• 极化表面积: 82.83 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: -0.15
• LOG S: -2.81
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6