N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 468846
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCS(=O)(=O)C1)C(C)C
• InChI: InChI=1S/C14H23N3O3S/c1-4-17-13(7-12(16-17)10(2)3)14(18)15-8-11-5-6-21(19,20)9-11/h7,10-11H,4-6,8-9H2,1-3H3,(H,15,18)
• InChIKey: HFNGASIXNMPVIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024683863
• LogD (pH = 7.4): 0.024754828
• Log P: 0.02475577
• 摩尔折射率: 93.3037 cm^3
• 极化性: 31.739687 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: -0.49
• LOG S: -2.38
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5