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

• ChemBase编号: 630480
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCC=C)c1cc(OC)ccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O2/c1-3-10-21-11-9-17-7-8-20(25)23(17)14-16-13-22-24(15-16)18-5-4-6-19(12-18)26-2/h3-6,12-13,15,17,21H,1,7-11,14H2,2H3
• InChIKey: YCTDXDFRUZPHNY-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-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-{[1-(3-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): -1.4091562
• LogD (pH = 7.4): -0.43486726
• Log P: 1.7832603
• 摩尔折射率: 103.0148 cm^3
• 极化性: 40.103523 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8