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

• ChemBase编号: 735820
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(ncc1)C1CCN(CC1)CCO)NC(=O)C1CC1
• Canonical SMILES: OCCN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C14H22N4O2/c19-10-9-17-7-4-12(5-8-17)18-13(3-6-15-18)16-14(20)11-1-2-11/h3,6,11-12,19H,1-2,4-5,7-10H2,(H,16,20)
• InChIKey: SESTZQVXSCZNEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.438369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0752618
• LogD (pH = 7.4): -1.3343787
• Log P: -0.15539241
• 摩尔折射率: 88.2203 cm^3
• 极化性: 29.224813 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.4
• LOG S: -1.57
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5