1-ethyl-3-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 369157
• 分子式: C12H18F3N3OS
• 平均质量: 309.3510296
• 单一同位素质量: 309.11226787
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCSC(F)(F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCCSC(F)(F)F)C(C)C
• InChI: InChI=1S/C12H18F3N3OS/c1-4-18-10(7-9(17-18)8(2)3)11(19)16-5-6-20-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,19)
• InChIKey: CIOIIYOUIFHPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.404961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.25993
• LogD (pH = 7.4): 3.260001
• Log P: 3.260002
• 摩尔折射率: 84.708 cm^3
• 极化性: 27.045021 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7