N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 506801
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H23N5O2/c1-4-7-20-9-11-5-6-18(8-11)13(19)15-12-14-10(2)17(3)16-12/h11H,4-9H2,1-3H3,(H,15,16,19)
• InChIKey: SHPBLKJVMYBYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.65123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7660585
• LogD (pH = 7.4): 0.76603603
• Log P: 0.7660592
• 摩尔折射率: 89.7216 cm^3
• 极化性: 28.712225 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.35
• LOG S: -2.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5