N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 565699
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(C(=O)N(CCSc2ccc(Cl)cc2)CCO)cn(nc1)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)CC)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-2-20-12-13(11-18-20)16(22)19(7-9-21)8-10-23-15-5-3-14(17)4-6-15/h3-6,11-12,21H,2,7-10H2,1H3
• InChIKey: GPOOXCOJBNVHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1400886
• LogD (pH = 7.4): 2.1401014
• Log P: 2.1401014
• 摩尔折射率: 106.73 cm^3
• 极化性: 36.096924 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8