1-(3-methoxybenzoyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine

• ChemBase编号: 370874
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H21N5O3/c1-14-17(13-21-18-6-7-22-25(14)18)20(27)24-10-8-23(9-11-24)19(26)15-4-3-5-16(12-15)28-2/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: MMBRHVPMAWAICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine
• 别名: 6-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9210051
• LogD (pH = 7.4): 0.921043
• Log P: 0.92104346
• 摩尔折射率: 115.2501 cm^3
• 极化性: 38.61282 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: 0.25
• LOG S: -3.49
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3