3-ethyl-1-methyl-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 825513
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(C(C)C)CCSc1ccccc1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N(C(C)C)CCSc1ccccc1
• InChI: InChI=1S/C18H25N3OS/c1-5-15-13-17(20(4)19-15)18(22)21(14(2)3)11-12-23-16-9-7-6-8-10-16/h6-10,13-14H,5,11-12H2,1-4H3
• InChIKey: AINXIPPPIKRLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-isopropyl-2-methyl-N-[2-(phenylsulfanyl)ethyl]pyrazole-3-carboxamide
• 别名: 3-ethyl-N-isopropyl-1-methyl-N-[2-(phenylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3945472
• LogD (pH = 7.4): 3.3946397
• Log P: 3.394641
• 摩尔折射率: 109.1476 cm^3
• 极化性: 37.185852 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.6
• LOG S: -4.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7