N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 583829
• 分子式: C15H17F3N6O2
• 平均质量: 370.3296896
• 单一同位素质量: 370.13650847
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H17F3N6O2/c1-23-13(25)4-10(7-20-23)24-3-2-9(8-24)6-19-14(26)11-5-12(22-21-11)15(16,17)18/h4-5,7,9H,2-3,6,8H2,1H3,(H,19,26)(H,21,22)
• InChIKey: LXBILHZZWAOKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.369121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.031424847
• LogD (pH = 7.4): -0.011155943
• Log P: 0.031997982
• 摩尔折射率: 89.3327 cm^3
• 极化性: 31.165432 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4