N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 661817
• 分子式: C24H21ClN4O4
• 平均质量: 464.90094
• 单一同位素质量: 464.12513285
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nn2c(c1)nccc2)OC
• InChI: InChI=1S/C24H21ClN4O4/c1-31-16-4-5-21(32-2)18(11-16)14-8-15-9-17(33-23(15)19(25)10-14)13-27-24(30)20-12-22-26-6-3-7-29(22)28-20/h3-8,10-12,17H,9,13H2,1-2H3,(H,27,30)
• InChIKey: CGCPXJCNHNQSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7927716
• LogD (pH = 7.4): 3.7927718
• Log P: 3.792772
• 摩尔折射率: 133.7761 cm^3
• 极化性: 48.172657 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.07
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4