3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 848488
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n12c(cc(n1)CCC(=O)N1CCN(CC1)C)CN(Cc1n(ccn1)C)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C19H29N7O/c1-22-7-10-25(11-8-22)19(27)4-3-16-13-17-14-24(9-12-26(17)21-16)15-18-20-5-6-23(18)2/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: AKJHWNMZIZWTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.138495
• LogD (pH = 7.4): -0.77563167
• Log P: -0.5624136
• 摩尔折射率: 116.3542 cm^3
• 极化性: 40.129948 Å^3
• 极化表面积: 62.43 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: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 62.43 Å^2
• 可自由旋转的化学键: 5