N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 331461
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)CC(C(=O)NCc2nn3c(c2)CN(CC3)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3S/c23-18(14-6-9-26(24,25)13-14)19-11-15-10-17-12-21(7-8-22(17)20-15)16-4-2-1-3-5-16/h10,14,16H,1-9,11-13H2,(H,19,23)
• InChIKey: MKXVDWTZQNBRGT-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)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.780043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.266198
• LogD (pH = 7.4): -0.5572255
• Log P: -0.07246187
• 摩尔折射率: 111.172 cm^3
• 极化性: 39.439335 Å^3
• 极化表面积: 84.3 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: -0.79
• LOG S: -2.61
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4