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

• ChemBase编号: 647064
• 分子式: C15H13F3N6O2
• 平均质量: 366.2979296
• 单一同位素质量: 366.10520835
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NCc1n[nH]cn1
• InChI: InChI=1S/C15H13F3N6O2/c16-15(17,18)9-2-1-3-11(4-9)26-7-10-5-12(23-22-10)14(25)19-6-13-20-8-21-24-13/h1-5,8H,6-7H2,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: KMRDWHGBIWWQLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.608893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7947427
• LogD (pH = 7.4): 1.7693397
• Log P: 1.7951504
• 摩尔折射率: 87.2603 cm^3
• 极化性: 30.79558 Å^3
• 极化表面积: 108.58 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: 3
• Log P: 0.43
• LOG S: -2.24
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7