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

• ChemBase编号: 607033
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H18FN5O/c21-17-7-5-15(6-8-17)13-26-14-18(23-24-26)20(27)22-10-12-25-11-9-16-3-1-2-4-19(16)25/h1-9,11,14H,10,12-13H2,(H,22,27)
• InChIKey: ULYHFHRVPFZNRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4717302
• LogD (pH = 7.4): 3.4717116
• Log P: 3.4717307
• 摩尔折射率: 111.8227 cm^3
• 极化性: 38.583885 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.19
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6