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

• ChemBase编号: 832067
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2sc(c3n[nH]cc3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N6OS/c1-2-23-16(20-21-17(23)24)12-6-9-22(10-7-12)11-13-3-4-15(25-13)14-5-8-18-19-14/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,18,19)(H,21,24)
• InChIKey: IWZWFJFLPKALMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68212175
• LogD (pH = 7.4): 0.9446065
• Log P: 2.3266108
• 摩尔折射率: 98.2754 cm^3
• 极化性: 38.312443 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: 2.86
• LOG S: -4.25
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5