4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 595879
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n2c(nc(c1)COC)ccn2)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCc1nc2ccnn2c(c1)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-13-14-10-18(24-17(21-14)6-7-20-24)22-8-9-23(19(25)12-22)15-4-3-5-16(11-15)27-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: DSQWSAUTYGJKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.345021
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2546773
• LogD (pH = 7.4): 1.2547107
• Log P: 1.2547112
• 摩尔折射率: 110.4724 cm^3
• 极化性: 37.867714 Å^3
• 极化表面积: 72.2 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.47
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5