3-cyclopropyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 701961
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2[nH]nc(c2)C2CC2)nc(n1)C
• InChI: InChI=1S/C14H17N5O2/c1-8-16-10(6-13(20)17-8)4-5-15-14(21)12-7-11(18-19-12)9-2-3-9/h6-7,9H,2-5H2,1H3,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: RLTBJDPYYVQHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0891993
• LogD (pH = 7.4): 1.0872885
• Log P: 1.089331
• 摩尔折射率: 77.9616 cm^3
• 极化性: 28.613293 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.7
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5