N-[(3-chlorophenyl)methyl]-6-[(diethylamino)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 504216
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1cccc(c1)Cl)C)CC
• InChI: InChI=1S/C20H24ClN5O/c1-4-25(5-2)13-16-10-22-19-18(11-23-26(19)14-16)20(27)24(3)12-15-7-6-8-17(21)9-15/h6-11,14H,4-5,12-13H2,1-3H3
• InChIKey: CZFALRVUPHYWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-6-[(diethylamino)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-6-[(diethylamino)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-6-[(diethylamino)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10989174
• LogD (pH = 7.4): 1.8703189
• Log P: 2.9344954
• 摩尔折射率: 120.1027 cm^3
• 极化性: 41.1009 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.83
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7