6-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 667741
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C1=CC(=O)CC(O1)(C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)c1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C18H18ClN3O2/c1-18(2)10-14(23)9-15(24-18)17-20-16(11-3-4-11)21-22(17)13-7-5-12(19)6-8-13/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: AROGVEKILZMVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.473763
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6978827
• LogD (pH = 7.4): 3.6978846
• Log P: 3.6978846
• 摩尔折射率: 94.2932 cm^3
• 极化性: 35.85851 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.62
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3