1-[(2,6-difluorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385269
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16F2N4O/c20-15-7-4-8-16(21)14(15)10-25-11-18(23-24-25)19(26)22-17-9-13(17)12-5-2-1-3-6-12/h1-8,11,13,17H,9-10H2,(H,22,26)/t13-,17+/m0/s1
• InChIKey: ZGIXQUPJIJEWJF-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4546146
• LogD (pH = 7.4): 3.4546006
• Log P: 3.454615
• 摩尔折射率: 103.7447 cm^3
• 极化性: 34.24421 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5