N-ethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxamide

• ChemBase编号: 490669
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CC(C(=O)NCC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C15H24N4O2/c1-4-7-19-11(3)13(9-17-19)15(21)18-8-6-12(10-18)14(20)16-5-2/h9,12H,4-8,10H2,1-3H3,(H,16,20)
• InChIKey: PJEYDUGBFWIJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33593684
• LogD (pH = 7.4): 0.33598027
• Log P: 0.33598083
• 摩尔折射率: 93.3499 cm^3
• 极化性: 30.58458 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5