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

• ChemBase编号: 444420
• 分子式: C23H24F3N5O
• 平均质量: 443.4647696
• 单一同位素质量: 443.19329507
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H24F3N5O/c24-23(25,26)20-9-5-4-8-19(20)15-31-16-21(28-29-31)22(32)27-12-18-10-11-30(14-18)13-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H,27,32)
• InChIKey: OKKUHKXBJHYJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70273876
• LogD (pH = 7.4): 2.3070285
• Log P: 3.8915863
• 摩尔折射率: 127.6897 cm^3
• 极化性: 42.916733 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.28
• LOG S: -5.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7