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

• ChemBase编号: 702026
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-25(14-17-12-19(23-22-17)15-5-3-2-4-6-15)20(27)8-7-16-11-18-13-21-9-10-26(18)24-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,22,23)
• InChIKey: YYHVLRDOEKNXAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8261553
• LogD (pH = 7.4): 0.8477925
• Log P: 1.2863072
• 摩尔折射率: 116.16 cm^3
• 极化性: 41.141033 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6