N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 732433
• 分子式: C23H20ClN5O2
• 平均质量: 433.8902
• 单一同位素质量: 433.13055259
• SMILES: c12n(nc(c1)C(=O)NCC1Oc3c(cc(cc3c3ccncc3)Cl)C1)c(cc(n2)C)C
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C23H20ClN5O2/c1-13-7-14(2)29-21(27-13)11-20(28-29)23(30)26-12-18-9-16-8-17(24)10-19(22(16)31-18)15-3-5-25-6-4-15/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,30)
• InChIKey: PNKFQSSDFQWSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8941965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1762571
• LogD (pH = 7.4): 3.2207677
• Log P: 3.2213736
• 摩尔折射率: 128.434 cm^3
• 极化性: 45.730297 Å^3
• 极化表面积: 81.41 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.54
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4