N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 712403
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H21N3O3S/c1-3-5-16-10(2)12(8-15-16)13(17)14-7-11-4-6-20(18,19)9-11/h8,11H,3-7,9H2,1-2H3,(H,14,17)
• InChIKey: YNWAMUOBMODDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54809844
• LogD (pH = 7.4): -0.54805464
• Log P: -0.5480539
• 摩尔折射率: 89.307 cm^3
• 极化性: 29.911123 Å^3
• 极化表面积: 81.06 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: -0.22
• LOG S: -2.51
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5