N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 324266
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(ncc(c1)CN(C(=O)CCc1nn2c(c1)CNCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6O/c1-16-5-3-4-6-20(16)27-15-17(12-23-27)14-25(2)21(28)8-7-18-11-19-13-22-9-10-26(19)24-18/h3-6,11-12,15,22H,7-10,13-14H2,1-2H3
• InChIKey: CRFCODVHHJEWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48407793
• LogD (pH = 7.4): 1.1897728
• Log P: 1.6282864
• 摩尔折射率: 121.2338 cm^3
• 极化性: 42.22148 Å^3
• 极化表面积: 67.98 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: 0.7
• LOG S: -2.56
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6