N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 752858
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1cn(nc1)C(C)C)C(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O/c1-9(2)22-8-11(7-19-22)13(23)18-4-5-21-10(3)6-12(20-21)14(15,16)17/h6-9H,4-5H2,1-3H3,(H,18,23)
• InChIKey: ZOCBEFOGVBIEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.395687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9416305
• LogD (pH = 7.4): 1.9416457
• Log P: 1.9416462
• 摩尔折射率: 101.8477 cm^3
• 极化性: 28.537004 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6