N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 755326
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1[nH]cc(c1)CCCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H24N4O/c1-2-18-8-4-6-13(18)11-15-14(19)7-3-5-12-9-16-17-10-12/h9-10,13H,2-8,11H2,1H3,(H,15,19)(H,16,17)
• InChIKey: CRDXRVSIRWSCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.304374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.051702
• LogD (pH = 7.4): -0.39163512
• Log P: 1.0620658
• 摩尔折射率: 76.9528 cm^3
• 极化性: 29.397688 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7