N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 641198
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)CC1COCCO1
• InChI: InChI=1S/C18H20F3N3O4/c1-24(9-15-11-26-5-6-27-15)17(25)16-8-13(22-23-16)10-28-14-4-2-3-12(7-14)18(19,20)21/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,22,23)
• InChIKey: TXJMWWHSCKLITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1202028
• LogD (pH = 7.4): 2.1193423
• Log P: 2.1202152
• 摩尔折射率: 94.9604 cm^3
• 极化性: 35.074776 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.11
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6