N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 540471
• 分子式: C32H31N5O2S
• 平均质量: 549.68584
• 单一同位素质量: 549.21984626
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1ccc(cc1)n1cccn1)CCCN1CCCC1=O
• InChI: InChI=1S/C32H31N5O2S/c1-23-8-13-28-25(20-23)21-26(31(34-28)29-6-3-19-40-29)22-36(17-5-16-35-15-2-7-30(35)38)32(39)24-9-11-27(12-10-24)37-18-4-14-33-37/h3-4,6,8-14,18-21H,2,5,7,15-17,22H2,1H3
• InChIKey: FUFXDWCPIQNNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.094702
• LogD (pH = 7.4): 5.095323
• Log P: 5.095331
• 摩尔折射率: 158.5717 cm^3
• 极化性: 63.06673 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.59
• LOG S: -7.22
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9