N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 321970
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1cscc1)C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cscc1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N3OS/c1-20-12-15(11-19-20)7-8-18(22)21(13-16-9-10-23-14-16)17-5-3-2-4-6-17/h9-12,14,17H,2-8,13H2,1H3
• InChIKey: UWAIJATUZBTBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclohexyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4279144
• LogD (pH = 7.4): 3.4280167
• Log P: 3.4280179
• 摩尔折射率: 105.2182 cm^3
• 极化性: 36.03346 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: 2.94
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6