3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 828035
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H18N4O2/c1-2-3-5-9-6-4-7-16(9)11(17)8-10-13-12(18)15-14-10/h4,6,9H,2-3,5,7-8H2,1H3,(H2,13,14,15,18)
• InChIKey: FMLWSZDOGJNFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.467195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1562722
• LogD (pH = 7.4): 1.1237972
• Log P: 1.156705
• 摩尔折射率: 67.6197 cm^3
• 极化性: 25.458914 Å^3
• 极化表面积: 73.8 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: 0.53
• LOG S: -1.48
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5