N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 827520
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1cccnc1)O
• InChI: InChI=1S/C14H18N4O2/c1-10(2)18-9-12(7-17-18)14(20)16-8-13(19)11-4-3-5-15-6-11/h3-7,9-10,13,19H,8H2,1-2H3,(H,16,20)
• InChIKey: LBGAVTRIOFBFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-pyridinyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06884174
• LogD (pH = 7.4): 0.124500304
• Log P: 0.12527096
• 摩尔折射率: 86.5221 cm^3
• 极化性: 28.435099 Å^3
• 极化表面积: 80.04 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: -0.21
• LOG S: -1.03
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5