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

• ChemBase编号: 825450
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C20H21N5O3/c1-14-9-21-19-17(10-22-25(19)11-14)20(27)24-7-6-23(18(26)13-24)12-15-4-3-5-16(8-15)28-2/h3-5,8-11H,6-7,12-13H2,1-2H3
• InChIKey: BTRZMTPHPDXKLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9780529
• LogD (pH = 7.4): 0.97805613
• Log P: 0.9780562
• 摩尔折射率: 114.4936 cm^3
• 极化性: 38.82704 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4