N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-acetamidopyrrolidine-1-carboxamide

• ChemBase编号: 736362
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C14H21N5O2/c1-9(20)15-11-5-6-19(8-11)14(21)16-13-7-12(10-3-4-10)17-18(13)2/h7,10-11H,3-6,8H2,1-2H3,(H,15,20)(H,16,21)
• InChIKey: PMXWJFSYCNILCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27717102
• LogD (pH = 7.4): -0.2768597
• Log P: -0.2768551
• 摩尔折射率: 89.4987 cm^3
• 极化性: 29.382105 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.58
• LOG S: -2.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3