4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 345728
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-15-13-21-22-19(15)16-7-9-24(10-8-16)20(26)18-12-17(11-14(3)4)23-25(18)6-2/h12-14,16H,5-11H2,1-4H3,(H,21,22)
• InChIKey: YQNSINGEXFAAKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.914595
• LogD (pH = 7.4): 2.914809
• Log P: 2.9148118
• 摩尔折射率: 116.897 cm^3
• 极化性: 39.35177 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6