2-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 454973
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H21N5O2S/c1-4-7-20-10-17-19-12(20)9-16-14(22)15(2,3)18-13(21)11-6-5-8-23-11/h5-6,8,10H,4,7,9H2,1-3H3,(H,16,22)(H,18,21)
• InChIKey: WASYYPAIPXRBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.523402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67829615
• LogD (pH = 7.4): 0.67841035
• Log P: 0.67841476
• 摩尔折射率: 90.2136 cm^3
• 极化性: 33.30049 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: 0.03
• LOG S: -2.98
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7