N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 421272
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: S1(=O)(=O)CC(CNC(=O)c2[nH]nc(c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H19N3O3S/c1-2-3-10-6-11(15-14-10)12(16)13-7-9-4-5-19(17,18)8-9/h6,9H,2-5,7-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: CJDSBQQEWJKMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.554294
• LogD (pH = 7.4): -0.55583745
• Log P: -0.5541459
• 摩尔折射率: 73.3656 cm^3
• 极化性: 28.159678 Å^3
• 极化表面积: 91.92 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: 2
• Log P: -1.02
• LOG S: -1.72
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5