3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 818016
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-25-8-7-19-18(14-25)20(23-22-19)21(28)26-9-10-27-17(13-26)12-16(24-27)11-15-5-3-2-4-6-15/h2-6,12H,7-11,13-14H2,1H3,(H,22,23)
• InChIKey: VTSPUDZLXDDIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.868909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.075037315
• LogD (pH = 7.4): 1.3328063
• Log P: 1.5003768
• 摩尔折射率: 120.8233 cm^3
• 极化性: 40.61092 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.01
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3