3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 457528
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)Cc1sccc1
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1Cc1cccs1)C
• InChI: InChI=1S/C14H17N5OS/c1-9-12(10(2)16-15-9)5-6-13-17-18-14(20)19(13)8-11-4-3-7-21-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: RBEZSLLKCHOZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.755739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2114525
• LogD (pH = 7.4): 2.2133827
• Log P: 2.2151961
• 摩尔折射率: 82.3163 cm^3
• 极化性: 30.429028 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.67
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5