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

• ChemBase编号: 772534
• 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(Cc2n[nH]c(c2)C(C)(C)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N6O/c1-5-23-15(20-21-16(23)24)12-7-6-8-22(10-12)11-13-9-14(19-18-13)17(2,3)4/h9,12H,5-8,10-11H2,1-4H3,(H,18,19)(H,21,24)
• InChIKey: MAQJLIABGFLMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1298524
• LogD (pH = 7.4): 2.1773782
• Log P: 2.2383454
• 摩尔折射率: 94.7044 cm^3
• 极化性: 35.985153 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5