4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 533313
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-3-5-18-13-20(25-24-18)22(28)27-10-8-16(9-11-27)21-19(14-23-26-21)17-7-4-6-15(2)12-17/h4,6-7,12-14,16H,3,5,8-11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: KCFDFJUPSXILHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.769082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.349754
• LogD (pH = 7.4): 3.3481557
• Log P: 3.3499653
• 摩尔折射率: 112.919 cm^3
• 极化性: 43.020195 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.45
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5