N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 651570
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c12n(nc(c1)CNC(=O)c1c(nns1)CCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCCc1nnsc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6OS/c1-2-6-17-18(27-23-21-17)19(26)20-12-14-11-16-13-24(9-10-25(16)22-14)15-7-4-3-5-8-15/h11,15H,2-10,12-13H2,1H3,(H,20,26)
• InChIKey: GZRXNAGPNIVDAG-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)-4-propyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.287002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5744735
• LogD (pH = 7.4): 2.2829487
• Log P: 2.7681625
• 摩尔折射率: 118.3938 cm^3
• 极化性: 40.38829 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6