N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 428928
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2CN(C(=O)C2)C2CCCC2)cc1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-11-16(2)26(24-15)20-9-7-18(8-10-20)22(28)23-13-17-12-21(27)25(14-17)19-5-3-4-6-19/h7-11,17,19H,3-6,12-14H2,1-2H3,(H,23,28)
• InChIKey: SYJDJZNUZNTHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.408069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9501936
• LogD (pH = 7.4): 1.9514922
• Log P: 1.9515088
• 摩尔折射率: 109.744 cm^3
• 极化性: 41.92717 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: 2.58
• LOG S: -4.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5