1-ethyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 757097
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)N(CCCSc2ccc(cc2)C)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(CCCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-4-20-16(10-11-18-20)17(21)19(3)12-5-13-22-15-8-6-14(2)7-9-15/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: OGVSUJSMHKYBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8754344
• LogD (pH = 7.4): 2.8754485
• Log P: 2.8754485
• 摩尔折射率: 105.263 cm^3
• 极化性: 35.345463 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
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0