1-(4-methylpiperazin-1-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase编号: 730615
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n12c(cc(n1)CCC(=O)N1CCN(CC1)C)CN(Cc1nccs1)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1nccs1
• InChI: InChI=1S/C18H26N6OS/c1-21-5-8-23(9-6-21)18(25)3-2-15-12-16-13-22(7-10-24(16)20-15)14-17-19-4-11-26-17/h4,11-12H,2-3,5-10,13-14H2,1H3
• InChIKey: SUBYMNSIHOXUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• 别名: 2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5-(1,3-thiazol-2-ylmethyl)-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): -1.6624144
• LogD (pH = 7.4): -0.1728826
• Log P: -0.008826816
• 摩尔折射率: 113.7111 cm^3
• 极化性: 39.34559 Å^3
• 极化表面积: 57.5 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: 0.65
• LOG S: -2.49
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5