1-(3-methoxyphenyl)-5-methyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase编号: 670672
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(OC)ccc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H21N5O3/c1-13-11-24(15-5-4-6-16(9-15)28-3)19(26)12-23(13)20(27)17-10-21-18-7-8-22-25(18)14(17)2/h4-10,13H,11-12H2,1-3H3
• InChIKey: LIJGCKKJCOALDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.275173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0142181
• LogD (pH = 7.4): 1.0142559
• Log P: 1.0142565
• 摩尔折射率: 114.1859 cm^3
• 极化性: 38.811985 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3