3-(4-ethylphenyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 531094
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)CC)C
• InChI: InChI=1S/C16H21N3OS/c1-4-12-5-7-13(8-6-12)14-11-15(18-17-14)16(20)19(2)9-10-21-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)
• InChIKey: CONCLMHDCVLEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-ethylphenyl)-N-methyl-N-[2-(methylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-ethylphenyl)-N-methyl-N-[2-(methylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2787857
• LogD (pH = 7.4): 3.2747514
• Log P: 3.2788582
• 摩尔折射率: 90.027 cm^3
• 极化性: 34.96825 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6