N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase编号: 615171
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H26N6O2/c1-15-5-2-3-6-17(15)22(30)25-20-9-12-24-29(20)16-10-13-28(14-11-16)23(31)21-18-7-4-8-19(18)26-27-21/h2-3,5-6,9,12,16H,4,7-8,10-11,13-14H2,1H3,(H,25,30)(H,26,27)
• InChIKey: OTDKPJLLHGJONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC传统名: N-[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• 别名: 2-methyl-N-{1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.778989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6653173
• LogD (pH = 7.4): 2.6653905
• Log P: 2.6653914
• 摩尔折射率: 131.4103 cm^3
• 极化性: 43.895416 Å^3
• 极化表面积: 95.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -7.14
• 极化表面积: 95.91 Å^2