3-chloro-N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 535437
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17ClN6O/c1-13-8-21-18-16(20)17(23-26(18)10-13)19(27)24(2)11-14-9-22-25(12-14)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
• InChIKey: GDTMQSSKZAVELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2645416
• LogD (pH = 7.4): 3.2645726
• Log P: 3.264573
• 摩尔折射率: 115.0937 cm^3
• 极化性: 39.288162 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4