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

• ChemBase编号: 615455
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C21H25N5O/c1-3-15-12-22-24-19(15)16-7-9-26(10-8-16)21(27)18-13-23-25-20(18)17-6-4-5-14(2)11-17/h4-6,11-13,16H,3,7-10H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: SGTWYPVXASXXLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.813056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4971635
• LogD (pH = 7.4): 3.4971614
• Log P: 3.49733
• 摩尔折射率: 108.4923 cm^3
• 极化性: 41.178444 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4