N-[cyclohexyl(thiophen-2-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 443426
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1(nccc1CCC(=O)NC(c1sccc1)C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cccs1)C1CCCCC1)CCc1ccnn1C
• InChI: InChI=1S/C18H25N3OS/c1-21-15(11-12-19-21)9-10-17(22)20-18(16-8-5-13-23-16)14-6-3-2-4-7-14/h5,8,11-14,18H,2-4,6-7,9-10H2,1H3,(H,20,22)
• InChIKey: WRTVBVLVDVPLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclohexyl(thiophen-2-yl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[cyclohexyl(thiophen-2-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[cyclohexyl(2-thienyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.973864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4755354
• LogD (pH = 7.4): 3.4756532
• Log P: 3.4756548
• 摩尔折射率: 104.5381 cm^3
• 极化性: 36.036434 Å^3
• 极化表面积: 46.92 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: 2.9
• LOG S: -4.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6