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

• ChemBase编号: 680779
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(n[nH]c2)c2sccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H20N6O2S/c1-2-23-15(20-21-17(23)25)11-5-7-22(8-6-11)16(24)12-10-18-19-14(12)13-4-3-9-26-13/h3-4,9-11H,2,5-8H2,1H3,(H,18,19)(H,21,25)
• InChIKey: VDDJEWDNUAZAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0880785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7026112
• LogD (pH = 7.4): 1.6939939
• Log P: 1.7027279
• 摩尔折射率: 98.8204 cm^3
• 极化性: 37.82707 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.7
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4