4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propanamidobenzamide

• ChemBase编号: 464319
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(n(cnn1)C)C(NC(=O)c1c(NC(=O)CC)cc(cc1)Cl)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C15H18ClN5O2/c1-4-13(22)19-12-7-10(16)5-6-11(12)15(23)18-9(2)14-20-17-8-21(14)3/h5-9H,4H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: DRYGQOJSVBDKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propanamidobenzamide
• 别名: 4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.462488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.750893
• LogD (pH = 7.4): 1.7510062
• Log P: 1.7510113
• 摩尔折射率: 90.829 cm^3
• 极化性: 32.81188 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5