N-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 651707
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-9(2)12-7-13(17(4)16-12)14(20)18-6-5-11(8-18)15-10(3)19/h7,9,11H,5-6,8H2,1-4H3,(H,15,19)
• InChIKey: DOZWCZWRPJGSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.391567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03601752
• LogD (pH = 7.4): -0.03594456
• Log P: -0.035943624
• 摩尔折射率: 87.4638 cm^3
• 极化性: 28.75071 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3