4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 654028
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C20H23N5O2/c1-3-16-12-19(25-18(22-16)7-8-21-25)23-9-10-24(20(26)14-23)13-15-5-4-6-17(11-15)27-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: QXTFBLWDGBFWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(3-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.471203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1958375
• LogD (pH = 7.4): 2.1958826
• Log P: 2.1958833
• 摩尔折射率: 113.4809 cm^3
• 极化性: 38.929512 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5