4-{5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 365518
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1ccc(C(=O)N)cc1)C1(CC1)COC
• Canonical SMILES: COCC1(CC1)c1nc(nn1c1ccc(cc1)OC)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-27-13-21(11-12-21)20-23-19(15-5-3-14(4-6-15)18(22)26)24-25(20)16-7-9-17(28-2)10-8-16/h3-10H,11-13H2,1-2H3,(H2,22,26)
• InChIKey: KZDDXPOHLFIFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.90754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0870025
• LogD (pH = 7.4): 3.0870152
• Log P: 3.0870154
• 摩尔折射率: 117.4133 cm^3
• 极化性: 41.232185 Å^3
• 极化表面积: 92.26 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: 2.9
• LOG S: -4.44
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7