5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine

• ChemBase编号: 545698
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: s1c(nnc1NCc1nn2c(c1)CNCC2)C(C)C
• Canonical SMILES: CC(c1nnc(s1)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C12H18N6S/c1-8(2)11-15-16-12(19-11)14-6-9-5-10-7-13-3-4-18(10)17-9/h5,8,13H,3-4,6-7H2,1-2H3,(H,14,16)
• InChIKey: FJDVQSZHTHPXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-isopropyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine
• 别名: 5-isopropyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.702903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2824367
• LogD (pH = 7.4): 0.38591188
• Log P: 0.81253695
• 摩尔折射率: 88.8487 cm^3
• 极化性: 28.335701 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.46
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4