1-(4-chlorophenyl)-3-(furan-2-yl)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 450985
• 分子式: C17H15ClN4O4
• 平均质量: 374.7784
• 单一同位素质量: 374.07818266
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1
• InChI: InChI=1S/C17H15ClN4O4/c18-11-3-5-12(6-4-11)22-17(25)21(10-15(24)20-8-13(23)9-20)16(19-22)14-2-1-7-26-14/h1-7,13,23H,8-10H2
• InChIKey: VCLJWPVJBBFVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-(furan-2-yl)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-chlorophenyl)-5-(furan-2-yl)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 2-(4-chlorophenyl)-5-(2-furyl)-4-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.600168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3804508
• LogD (pH = 7.4): 1.3804508
• Log P: 1.3804508
• 摩尔折射率: 92.2965 cm^3
• 极化性: 35.115017 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 93.5 Å^2
• 可自由旋转的化学键: 4