N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 454993
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C25H29FN4O2/c1-24(2)18-25(13-15-32-24,20-9-4-3-5-10-20)12-14-27-23(31)22-17-30(29-28-22)16-19-8-6-7-11-21(19)26/h3-11,17H,12-16,18H2,1-2H3,(H,27,31)
• InChIKey: CXQVEPKHTFXTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.266976
• LogD (pH = 7.4): 4.266958
• Log P: 4.2669764
• 摩尔折射率: 133.3491 cm^3
• 极化性: 46.252262 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.86
• LOG S: -6.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7