N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 636551
• 分子式: C19H21F3N6O
• 平均质量: 406.4048496
• 单一同位素质量: 406.17289398
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H21F3N6O/c1-18(2,3)16-8-13(24-26-16)9-23-17(29)15-11-28(27-25-15)10-12-6-4-5-7-14(12)19(20,21)22/h4-8,11H,9-10H2,1-3H3,(H,23,29)(H,24,26)
• InChIKey: RINYPEUFDOAJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.541744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.657787
• LogD (pH = 7.4): 3.6578755
• Log P: 3.6579046
• 摩尔折射率: 113.829 cm^3
• 极化性: 37.140526 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.03
• LOG S: -6.16
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6