4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 638405
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(Cc2n(cnn2)C(C)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(2)25-11-20-22-16(25)10-24(3)19(26)15-8-4-13(5-9-15)17-21-18(27-23-17)14-6-7-14/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3
• InChIKey: CHDLBHDFGBAJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9415331
• LogD (pH = 7.4): 1.941644
• Log P: 1.9416454
• 摩尔折射率: 113.9716 cm^3
• 极化性: 37.94549 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6