N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 736731
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(ncc1)C1CCN(c2ncc(cn2)CC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-15-13-21-20(22-14-15)25-11-8-17(9-12-25)26-18(7-10-23-26)24-19(27)16-5-3-4-6-16/h7,10,13-14,16-17H,2-6,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: IBOUMMVPEJGYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0268257
• LogD (pH = 7.4): 3.0282147
• Log P: 3.0282328
• 摩尔折射率: 117.881 cm^3
• 极化性: 39.613995 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5