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

• ChemBase编号: 672596
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)CCc2nn3c(c2)CNCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6O/c1-15-11-16(2)27(24-15)14-17-3-5-18(6-4-17)23-21(28)8-7-19-12-20-13-22-9-10-26(20)25-19/h3-6,11-12,22H,7-10,13-14H2,1-2H3,(H,23,28)
• InChIKey: HOZUJHSDZOHGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5333706
• LogD (pH = 7.4): 1.1431824
• Log P: 1.5817304
• 摩尔折射率: 133.1372 cm^3
• 极化性: 41.373714 Å^3
• 极化表面积: 76.77 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: 0.85
• LOG S: -2.69
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6