1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 855040
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-16-9-4-10-18(16)23-25-20)26-11-5-8-15(13-26)19-17(12-22-24-19)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,22,24)(H,23,25)
• InChIKey: NSWBERMKIGRHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.76586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8391845
• LogD (pH = 7.4): 2.8392534
• Log P: 2.8392544
• 摩尔折射率: 106.6228 cm^3
• 极化性: 40.44707 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3