3-acetamido-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 665191
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCC(C1)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-4-17-13(2)18(24(22-17)16-8-6-5-7-9-16)21-19(26)23-11-10-15(12-23)20-14(3)25/h5-9,15H,4,10-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: RLGAYSNXOLYXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.414498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8151042
• LogD (pH = 7.4): 1.815262
• Log P: 1.8152643
• 摩尔折射率: 101.2259 cm^3
• 极化性: 38.479275 Å^3
• 极化表面积: 79.26 Å^2