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

• ChemBase编号: 357040
• 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)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H25N5O/c1-14-5-2-3-6-16(14)18-13-23-25-20(18)15-9-11-27(12-10-15)22(28)21-17-7-4-8-19(17)24-26-21/h2-3,5-6,13,15H,4,7-12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: UWHLLTJQBVIAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-({4-[4-(2-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: 13.803324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.311049
• LogD (pH = 7.4): 3.3111181
• Log P: 3.311119
• 摩尔折射率: 111.7628 cm^3
• 极化性: 42.211998 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: 2.52
• LOG S: -4.09
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3