N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 623458
• 分子式: C12H17F3N4O2
• 平均质量: 306.2841896
• 单一同位素质量: 306.13036046
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2/c13-12(14,15)10-5-9(17-18-10)11(21)16-6-8(20)7-19-3-1-2-4-19/h5,8,20H,1-4,6-7H2,(H,16,21)(H,17,18)
• InChIKey: ZYVBIHMQXYZXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.248933
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7945807
• LogD (pH = 7.4): -1.183341
• Log P: -0.5807444
• 摩尔折射率: 70.7223 cm^3
• 极化性: 25.64224 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.25
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6