N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 356011
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C17H23N5O/c1-2-9-22-13-19-20-16(22)12-18-17(23)14-7-3-4-8-15(14)21-10-5-6-11-21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,23)
• InChIKey: ALELJZUXPLWPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.124986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3825091
• LogD (pH = 7.4): 1.3831201
• Log P: 1.3831278
• 摩尔折射率: 93.2826 cm^3
• 极化性: 33.755688 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6