N-benzyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 346308
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)NCc1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-2-23-17(12-15-8-10-20-11-9-15)22-24(19(23)26)14-18(25)21-13-16-6-4-3-5-7-16/h3-7,15,20H,2,8-14H2,1H3,(H,21,25)
• InChIKey: YVRVXSPJDHCEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-benzyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-benzyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0758922
• LogD (pH = 7.4): -1.6188995
• Log P: 1.1556709
• 摩尔折射率: 100.1304 cm^3
• 极化性: 38.621723 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 7