2,6,8-trimethyl-4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 391163
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1c2c(nc(c1)C)c(cc(c2)C)C)N1C(Cn2nccc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-14-10-15(2)20-18(11-14)19(12-16(3)23-20)21(26)25-9-4-6-17(25)13-24-8-5-7-22-24/h5,7-8,10-12,17H,4,6,9,13H2,1-3H3
• InChIKey: LWHSUPYXPWZLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.277136
• LogD (pH = 7.4): 3.2821865
• Log P: 3.2822514
• 摩尔折射率: 113.7286 cm^3
• 极化性: 39.963253 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3