1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 705463
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCc1ncccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN1C(CCNCc2ccccn2)CCC1=O
• InChI: InChI=1S/C23H27N5O2/c1-30-22-7-4-6-21(13-22)28-17-18(14-26-28)16-27-20(8-9-23(27)29)10-12-24-15-19-5-2-3-11-25-19/h2-7,11,13-14,17,20,24H,8-10,12,15-16H2,1H3
• InChIKey: VKHWKOQENSESMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-5-{2-[(pyridin-2-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-{2-[(2-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1534795
• LogD (pH = 7.4): 0.52433836
• Log P: 1.6402831
• 摩尔折射率: 115.7856 cm^3
• 极化性: 45.353874 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8