N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 464151
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CC1COCCO1
• InChI: InChI=1S/C17H19F3N4O3/c1-23(9-14-11-26-5-6-27-14)16(25)15-10-24(22-21-15)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,10,14H,5-6,8-9,11H2,1H3
• InChIKey: DDRRSTIGODOALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1006854
• LogD (pH = 7.4): 2.1006856
• Log P: 2.1006856
• 摩尔折射率: 102.1927 cm^3
• 极化性: 33.457447 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -3.02
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5