4-ethyl-3-{1-[2-(ethylamino)-5-methylbenzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 471559
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(ccc(c2)C)NCC)CCC1)CC
• Canonical SMILES: CCNc1ccc(cc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C19H27N5O2/c1-4-20-16-9-8-13(3)11-15(16)18(25)23-10-6-7-14(12-23)17-21-22-19(26)24(17)5-2/h8-9,11,14,20H,4-7,10,12H2,1-3H3,(H,22,26)
• InChIKey: WXPPZKUJGNHNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(ethylamino)-5-methylbenzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(ethylamino)-5-methylbenzoyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[2-(ethylamino)-5-methylbenzoyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7336123
• LogD (pH = 7.4): 2.7364476
• Log P: 2.737235
• 摩尔折射率: 103.3085 cm^3
• 极化性: 37.95385 Å^3
• 极化表面积: 77.04 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: 1.0
• LOG S: -2.66
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5