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

• ChemBase编号: 850888
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(n(nc2)CCC)C)CCC1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H28N6O/c1-4-8-23-13(3)15(10-18-23)12-21-9-6-7-14(11-21)16-19-20-17(24)22(16)5-2/h10,14H,4-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: NYUKWCSOWMHGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.50946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24680594
• LogD (pH = 7.4): 1.4452457
• Log P: 1.8943838
• 摩尔折射率: 106.3215 cm^3
• 极化性: 35.906292 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: 0.35
• LOG S: -3.23
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6