N-{1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-5-yl}-2,6-dichloropyridine-4-carboxamide

• ChemBase编号: 96638
• 分子式: C26H20Cl2F6N4O2
• 平均质量: 605.3590192
• 单一同位素质量: 604.08675058
• SMILES: n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc(n1)c1c(oc(c1)C(C)(C)C)C)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1cc(nn1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C26H20Cl2F6N4O2/c1-12-17(10-19(40-12)24(2,3)4)18-11-22(36-23(39)13-5-20(27)35-21(28)6-13)38(37-18)16-8-14(25(29,30)31)7-15(9-16)26(32,33)34/h5-11H,1-4H3,(H,36,39)
• InChIKey: XCHXXJSDXQXBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-5-yl}-2,6-dichloropyridine-4-carboxamide
• IUPAC传统名: N-{2-[3,5-bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl}-2,6-dichloropyridine-4-carboxamide
• 别名: N-{1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(tert-butyl)-2-methyl-3-furyl]-1H-pyrazol-5-yl}-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD02090346
• PubChem SID: 162083287
• PubChem CID: 2781843

理论计算性质

• Acid pKa: 10.643755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.264631
• LogD (pH = 7.4): 8.264413
• Log P: 8.264648
• 摩尔折射率: 141.6999 cm^3
• 极化性: 52.189087 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false