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

• ChemBase编号: 463660
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H19N5O3/c1-13-9-20-18-14(10-21-24(18)11-13)19(26)22-7-8-23(17(25)12-22)15-5-3-4-6-16(15)27-2/h3-6,9-11H,7-8,12H2,1-2H3
• InChIKey: NJCJYYGWHBYGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91153824
• LogD (pH = 7.4): 0.9115414
• Log P: 0.9115415
• 摩尔折射率: 109.6586 cm^3
• 极化性: 36.985443 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: -0.81
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3