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

• ChemBase编号: 566785
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-3-12-27-20(10-11-24-27)22(28)26-13-4-5-18(15-26)21-19(14-23-25-21)17-8-6-16(2)7-9-17/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: REVXBKRRZNZUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1179736
• LogD (pH = 7.4): 3.1180527
• Log P: 3.118054
• 摩尔折射率: 123.4894 cm^3
• 极化性: 43.018776 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5