2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 593932
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)C
• InChI: InChI=1S/C18H20ClN5O3/c1-22(2)10-9-20-16(25)12-23-17(15-4-3-11-27-15)21-24(18(23)26)14-7-5-13(19)6-8-14/h3-8,11H,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: QTCQFYWBILSSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.124923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9108413
• LogD (pH = 7.4): 0.8376525
• Log P: 1.9772792
• 摩尔折射率: 101.4254 cm^3
• 极化性: 38.510376 Å^3
• 极化表面积: 81.39 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.47
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 7