N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 607020
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCSCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c1-3-25-12-11-22(15-7-5-4-6-8-15)19(23)17-13-16(20-21-17)18-10-9-14(2)24-18/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: ONRBVYTXYWQDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.662337
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6326838
• LogD (pH = 7.4): 3.6104445
• Log P: 3.6329768
• 摩尔折射率: 103.7374 cm^3
• 极化性: 40.315178 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.8
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 7