6-ethyl-2-methyl-4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 846155
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1C(Cn2nccc2)CCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-3-16-7-8-20-18(13-16)19(12-15(2)23-20)21(26)25-11-4-6-17(25)14-24-10-5-9-22-24/h5,7-10,12-13,17H,3-4,6,11,14H2,1-2H3
• InChIKey: YEMNMEGFILQZIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.208381
• LogD (pH = 7.4): 3.213335
• Log P: 3.2133987
• 摩尔折射率: 113.2884 cm^3
• 极化性: 40.041252 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.27
• LOG S: -3.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3