5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 741248
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCC)c1c(OC)cccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2/c1-3-20-11-10-16-8-9-19(24)22(16)13-15-12-21-23(14-15)17-6-4-5-7-18(17)25-2/h4-7,12,14,16,20H,3,8-11,13H2,1-2H3
• InChIKey: LJOFPLBGUHZPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-one
• 别名: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8223951
• LogD (pH = 7.4): -1.3553773
• Log P: 1.4088185
• 摩尔折射率: 98.6007 cm^3
• 极化性: 38.503784 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5