N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 618841
• 分子式: C18H16F3N5O2S
• 平均质量: 423.4121496
• 单一同位素质量: 423.09768044
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F)NCc1cccs1
• InChI: InChI=1S/C18H16F3N5O2S/c19-18(20,21)14-6-2-1-5-13(14)16(27)22-7-8-26-11-15(24-25-26)17(28)23-10-12-4-3-9-29-12/h1-6,9,11H,7-8,10H2,(H,22,27)(H,23,28)
• InChIKey: QELJPGIQFOGOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(thiophen-2-ylmethyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-thienylmethyl)-1-(2-{[2-(trifluoromethyl)benzoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.566141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8716364
• LogD (pH = 7.4): 2.8716106
• Log P: 2.8716369
• 摩尔折射率: 112.4618 cm^3
• 极化性: 36.615025 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -6.4
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7