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

• ChemBase编号: 855752
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCCc2c[nH]nc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H26N6O2/c1-3-23-16(20-21(2)17(23)25)14-7-5-9-22(12-14)15(24)8-4-6-13-10-18-19-11-13/h10-11,14H,3-9,12H2,1-2H3,(H,18,19)
• InChIKey: BPCSFWZQWDWHNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1412466
• LogD (pH = 7.4): 1.1413885
• Log P: 1.1413904
• 摩尔折射率: 95.1624 cm^3
• 极化性: 35.78604 Å^3
• 极化表面积: 84.9 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: -0.71
• LOG S: -2.43
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6