N-cyclohexyl-2-(1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)butanamide

• ChemBase编号: 508347
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: CCC(C(=O)N(C1CCCCC1)Cc1cscc1)n1cccn1
• InChI: InChI=1S/C18H25N3OS/c1-2-17(21-11-6-10-19-21)18(22)20(13-15-9-12-23-14-15)16-7-4-3-5-8-16/h6,9-12,14,16-17H,2-5,7-8,13H2,1H3
• InChIKey: WWJFUHNFUBNXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1H-pyrazol-1-yl)-N-(thiophen-3-ylmethyl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(pyrazol-1-yl)-N-(thiophen-3-ylmethyl)butanamide
• 别名: N-cyclohexyl-2-(1H-pyrazol-1-yl)-N-(3-thienylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9148664
• LogD (pH = 7.4): 3.9149697
• Log P: 3.9149709
• 摩尔折射率: 104.4121 cm^3
• 极化性: 36.114235 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.83
• LOG S: -4.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6