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

• ChemBase编号: 847481
• 分子式: C10H15N5O
• 平均质量: 221.259
• 单一同位素质量: 221.12766013
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C10H15N5O/c1-4-15-9(13-14-10(15)16)5-8-6(2)11-12-7(8)3/h4-5H2,1-3H3,(H,11,12)(H,14,16)
• InChIKey: LJDPUGVOGACFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.112521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4869262
• LogD (pH = 7.4): 0.48926336
• Log P: 0.4900809
• 摩尔折射率: 60.9614 cm^3
• 极化性: 22.254986 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.4
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3