5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 757413
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)CC2=CCCCC2)C(c2sc(C(=O)Nc3cn(nc3)C)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H26N4O2S/c1-24-14-16(13-22-24)23-21(27)19-10-9-18(28-19)17-8-5-11-25(17)20(26)12-15-6-3-2-4-7-15/h6,9-10,13-14,17H,2-5,7-8,11-12H2,1H3,(H,23,27)
• InChIKey: PEBOOVUKMFCLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]pyrrolidin-2-yl}-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(1-cyclohexen-1-ylacetyl)-2-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.596705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0686688
• LogD (pH = 7.4): 3.0686884
• Log P: 3.0686913
• 摩尔折射率: 123.8213 cm^3
• 极化性: 41.80698 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5