N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-propoxybenzamide

• ChemBase编号: 380099
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(cc1)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-10-23-15-8-6-14(7-9-15)17(22)20(4)11-16-19-18-12-21(16)13(2)3/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: OTAJCUXVHZORGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7085619
• LogD (pH = 7.4): 1.7086729
• Log P: 1.7086743
• 摩尔折射率: 91.8403 cm^3
• 极化性: 34.020992 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7