N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 757656
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H25FN4O/c1-21(2)16-8-7-14(17(21)11-16)9-10-23-20(27)19-13-26(25-24-19)12-15-5-3-4-6-18(15)22/h3-7,13,16-17H,8-12H2,1-2H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: VOBDOWGVKDDSDX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6757
• LogD (pH = 7.4): 3.6756818
• Log P: 3.6757004
• 摩尔折射率: 114.7412 cm^3
• 极化性: 38.685165 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6