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

• ChemBase编号: 788540
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn2c(c1Cl)ncc(c2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19ClN6O2/c1-11-6-18-15-13(17)14(20-23(15)8-11)16(24)22(4-5-25-3)10-12-7-19-21(2)9-12/h6-9H,4-5,10H2,1-3H3
• InChIKey: XLXDZMFDFYEMHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5595587
• LogD (pH = 7.4): 1.5596381
• Log P: 1.5596391
• 摩尔折射率: 116.6789 cm^3
• 极化性: 35.247833 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.72
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6