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

• ChemBase编号: 753206
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1C(CCC1)C)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCCC1C
• InChI: InChI=1S/C20H28N4O2/c1-3-4-12-18-21-24(15-19(25)22-13-8-9-16(22)2)20(26)23(18)14-17-10-6-5-7-11-17/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3
• InChIKey: NATPIYMYBXMSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1424053
• LogD (pH = 7.4): 3.1424053
• Log P: 3.1424053
• 摩尔折射率: 101.0605 cm^3
• 极化性: 38.932602 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 7