1,3-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 646474
• 分子式: C28H31N5O2S
• 平均质量: 501.64304
• 单一同位素质量: 501.21984626
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1cc(nn1C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C28H31N5O2S/c1-19-9-10-23-21(15-19)17-22(27(29-23)25-7-5-14-36-25)18-33(13-6-12-32-11-4-8-26(32)34)28(35)24-16-20(2)30-31(24)3/h5,7,9-10,14-17H,4,6,8,11-13,18H2,1-3H3
• InChIKey: RSPBQYSWSXNVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4880526
• LogD (pH = 7.4): 3.4887354
• Log P: 3.488744
• 摩尔折射率: 153.5824 cm^3
• 极化性: 56.296276 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8