3-(1-{2-[3-chloro-4-(propan-2-yloxy)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 458822
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1([nH]c(=O)[nH]n1)C(n1c(ncc1)c1cc(c(OC(C)C)cc1)Cl)C
• Canonical SMILES: CC(Oc1ccc(cc1Cl)c1nccn1C(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H18ClN5O2/c1-9(2)24-13-5-4-11(8-12(13)17)15-18-6-7-22(15)10(3)14-19-16(23)21-20-14/h4-10H,1-3H3,(H2,19,20,21,23)
• InChIKey: RZHHBUIWIYQWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[3-chloro-4-(propan-2-yloxy)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(3-chloro-4-isopropoxyphenyl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(3-chloro-4-isopropoxyphenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.110346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4639428
• LogD (pH = 7.4): 2.942435
• Log P: 3.0332134
• 摩尔折射率: 100.5469 cm^3
• 极化性: 35.235897 Å^3
• 极化表面积: 80.54 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 5