N-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 434244
• 分子式: C14H14F3N5O2
• 平均质量: 341.2884696
• 单一同位素质量: 341.10995937
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H14F3N5O2/c1-22-10(7-11(21-22)14(15,16)17)13(24)20-6-5-19-12(23)9-3-2-4-18-8-9/h2-4,7-8H,5-6H2,1H3,(H,19,23)(H,20,24)
• InChIKey: DPGATJHZDPJDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.612828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3123854
• LogD (pH = 7.4): 0.31742206
• Log P: 0.31748697
• 摩尔折射率: 90.3229 cm^3
• 极化性: 28.337208 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 0.16
• LOG S: -3.13
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6