3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 848554
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-22-8-6-19-17(22)25-9-7-18-16(23)15-11-14(20-21-15)12-4-3-5-13(10-12)24-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: ODASOTVXXSYXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9291444
• LogD (pH = 7.4): 2.0993612
• Log P: 2.1068604
• 摩尔折射率: 99.2013 cm^3
• 极化性: 38.361282 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7