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

• ChemBase编号: 692069
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCCc2c[nH]nc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H26N6O2/c1-2-23-15(20-21-17(23)25)10-13-6-8-22(9-7-13)16(24)5-3-4-14-11-18-19-12-14/h11-13H,2-10H2,1H3,(H,18,19)(H,21,25)
• InChIKey: GLYLORXVVQGTPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95026064
• LogD (pH = 7.4): 0.95010036
• Log P: 0.9504084
• 摩尔折射率: 94.9948 cm^3
• 极化性: 35.78604 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -0.25
• LOG S: -2.82
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 7