1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 770837
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CN(Cc1ccncc1)C)C2
• Canonical SMILES: CN(CC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-25(15-19-7-9-23-10-8-19)17-22(28)26-11-12-27-21(16-26)14-20(24-27)13-18-5-3-2-4-6-18/h2-10,14H,11-13,15-17H2,1H3
• InChIKey: IYHFXZBGYABCMV-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}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31062487
• LogD (pH = 7.4): 1.5730383
• Log P: 1.6818824
• 摩尔折射率: 120.8819 cm^3
• 极化性: 42.07871 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.89
• LOG S: -2.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6