3-(3-methylthiophen-2-yl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 508663
• 分子式: C10H13N3OS
• 平均质量: 223.29472
• 单一同位素质量: 223.07793305
• SMILES: c1(n(c(=O)[nH]n1)CCC)c1c(ccs1)C
• Canonical SMILES: CCCn1c(=O)[nH]nc1c1sccc1C
• InChI: InChI=1S/C10H13N3OS/c1-3-5-13-9(11-12-10(13)14)8-7(2)4-6-15-8/h4,6H,3,5H2,1-2H3,(H,12,14)
• InChIKey: HCIHKQGFVJDIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophen-2-yl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(3-methylthiophen-2-yl)-4-propyl-2H-1,2,4-triazol-3-one
• 别名: 5-(3-methyl-2-thienyl)-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.09164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8236148
• LogD (pH = 7.4): 2.8228092
• Log P: 2.823625
• 摩尔折射率: 59.9365 cm^3
• 极化性: 22.325867 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.39
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3