1-cyclopentyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 498051
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1ncc(c1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-9-18-19(10-12)7-6-17-16(22)13-8-15(21)20(11-13)14-4-2-3-5-14/h9-10,13-14H,2-8,11H2,1H3,(H,17,22)
• InChIKey: ROPVJSWORNXHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5370353
• LogD (pH = 7.4): 0.53715485
• Log P: 0.5371564
• 摩尔折射率: 94.4062 cm^3
• 极化性: 31.98441 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: 0.39
• LOG S: -1.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5