N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 686943
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(NC(=O)N2CCS(=O)(=O)CC2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C14H22N4O3S/c1-11-10-15-18(12-4-2-3-5-12)13(11)16-14(19)17-6-8-22(20,21)9-7-17/h10,12H,2-9H2,1H3,(H,16,19)
• InChIKey: YACLDBALTUHQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.756954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37034196
• LogD (pH = 7.4): 0.37039307
• Log P: 0.3703939
• 摩尔折射率: 94.604 cm^3
• 极化性: 32.377735 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.98
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2