N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-propanamidobenzamide

• ChemBase编号: 626873
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(NC(=O)CC)ccc1)CC(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C18H25N5O2/c1-5-16(24)21-14-8-6-7-13(10-14)18(25)22-15(9-12(2)3)17-19-11-20-23(17)4/h6-8,10-12,15H,5,9H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: PJDAAHKGWKBFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-propanamidobenzamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-propanamidobenzamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.772529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3476217
• LogD (pH = 7.4): 2.347662
• Log P: 2.3476627
• 摩尔折射率: 109.7076 cm^3
• 极化性: 36.383907 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.04
• LOG S: -3.44
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7