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

• ChemBase编号: 326100
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-4-19-15(3)20(26-24-19)22(28)27-10-8-16(9-11-27)21-18(13-23-25-21)17-7-5-6-14(2)12-17/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: ZTDRDUXDLCXLLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4186378
• LogD (pH = 7.4): 3.418795
• Log P: 3.418818
• 摩尔折射率: 113.3592 cm^3
• 极化性: 42.94208 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: 2.85
• LOG S: -4.39
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4