1-ethyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 761904
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nn(cc1)CC)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-4-19-10-9-15(17-19)16(20)18(3)11-12-21-14-7-5-13(2)6-8-14/h5-10H,4,11-12H2,1-3H3
• InChIKey: JIFSSOQXUHTVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1254294
• LogD (pH = 7.4): 3.1254306
• Log P: 3.1254306
• 摩尔折射率: 100.3021 cm^3
• 极化性: 33.50614 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6