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

• ChemBase编号: 692670
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c12n(nc(c1)CNc1sc(nn1)C(C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CC(c1nnc(s1)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C18H28N6S/c1-13(2)17-20-21-18(25-17)19-11-14-10-16-12-23(8-9-24(16)22-14)15-6-4-3-5-7-15/h10,13,15H,3-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: CMOKQPTWRCONNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8010984
• LogD (pH = 7.4): 2.5100868
• Log P: 2.9948554
• 摩尔折射率: 115.1576 cm^3
• 极化性: 38.62774 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.88
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5