1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 339540
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-16-17(2)23-26(18(16)3)10-9-22(28)25-11-12-27-21(15-25)14-20(24-27)13-19-7-5-4-6-8-19/h4-8,14H,9-13,15H2,1-3H3
• InChIKey: INAKIGLQRNFGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 2-benzyl-5-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.464405
• LogD (pH = 7.4): 2.467346
• Log P: 2.4673836
• 摩尔折射率: 132.8813 cm^3
• 极化性: 41.704876 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5