N-[3-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 775565
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(cnn1)CCC)CNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C17H23N5O3/c1-3-8-22-12-19-21-15(22)10-18-17(24)11-25-14-7-5-6-13(9-14)20-16(23)4-2/h5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: DDLOMDHPFUVETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.381988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47014326
• LogD (pH = 7.4): 0.4702563
• Log P: 0.4702618
• 摩尔折射率: 96.0945 cm^3
• 极化性: 35.47282 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.11
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9