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

• ChemBase编号: 840187
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(C(=O)Nc3ccccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccccc1)CC
• InChI: InChI=1S/C18H21N5O/c1-3-22(4-2)12-14-10-19-17-16(11-20-23(17)13-14)18(24)21-15-8-6-5-7-9-15/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)
• InChIKey: OHTFDKFNCTVUFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42470223
• LogD (pH = 7.4): 1.3357137
• Log P: 2.3998702
• 摩尔折射率: 107.347 cm^3
• 极化性: 35.73723 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.22
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6