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

• ChemBase编号: 685357
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-3-11-27-20(7-10-24-27)22(28)26-12-8-17(9-13-26)21-19(15-23-25-21)18-6-4-5-16(2)14-18/h4-7,10,14-15,17H,3,8-9,11-13H2,1-2H3,(H,23,25)
• InChIKey: DCRQMLGOCKHLIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0764167
• LogD (pH = 7.4): 3.0764961
• Log P: 3.076497
• 摩尔折射率: 123.5882 cm^3
• 极化性: 43.019886 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: 2.31
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5