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

• ChemBase编号: 512627
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H25N5O/c1-14-7-9-15(10-8-14)18-12-23-25-20(18)16-4-3-11-27(13-16)22(28)21-17-5-2-6-19(17)24-26-21/h7-10,12,16H,2-6,11,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: JXPWXCVLEKMCJH-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-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.816232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3526056
• LogD (pH = 7.4): 3.3526747
• Log P: 3.352676
• 摩尔折射率: 111.664 cm^3
• 极化性: 42.211075 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: 2.53
• LOG S: -4.1
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3