N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 689860
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-6-2-5-9-19(16)21(27)24-20-10-13-23-26(20)18-11-14-25(15-12-18)22(28)17-7-3-4-8-17/h2,5-7,9-10,13,18H,3-4,8,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: PXRHQBVPERFIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8686528
• LogD (pH = 7.4): 2.8687239
• Log P: 2.8687248
• 摩尔折射率: 121.9888 cm^3
• 极化性: 41.278316 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4