N-[2-(cyclohexylsulfanyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 388703
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCSC1CCCCC1
• InChI: InChI=1S/C17H24N4OS/c1-21-10-5-8-16(21)14-12-15(20-19-14)17(22)18-9-11-23-13-6-3-2-4-7-13/h5,8,10,12-13H,2-4,6-7,9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: XFWYURDAZKMGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376917
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9124007
• LogD (pH = 7.4): 2.9080238
• Log P: 2.912468
• 摩尔折射率: 96.1337 cm^3
• 极化性: 37.45561 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6