1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 380872
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1n2c(cc1CN1CCN(Cc3nc(sc3)C)CC1)CNCC2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6S/c1-13-18-15(12-23-13)11-21-6-4-20(5-7-21)10-14-8-16-9-17-2-3-22(16)19-14/h8,12,17H,2-7,9-11H2,1H3
• InChIKey: GVEWQFWTVNDHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}methyl)-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: 1
• LogD (pH = 5.5): -2.9012733
• LogD (pH = 7.4): -0.30561355
• Log P: 0.16572164
• 摩尔折射率: 103.928 cm^3
• 极化性: 35.875614 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: 0.48
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4