2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 695664
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(n(nc1CC(=O)N)Cc1ccc(Cl)cc1)COCC1OCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COCC1CCCO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O3/c18-13-5-3-12(4-6-13)9-22-17(20-16(21-22)8-15(19)23)11-24-10-14-2-1-7-25-14/h3-6,14H,1-2,7-11H2,(H2,19,23)
• InChIKey: BYZGNODLEFLQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-chlorophenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-chlorobenzyl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.126631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8108765
• LogD (pH = 7.4): 1.8108822
• Log P: 1.8108823
• 摩尔折射率: 105.4924 cm^3
• 极化性: 36.14111 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.53
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8