N-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase编号: 834040
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H17FN6O2/c19-15-5-3-13(4-6-15)11-25-12-16(23-24-25)18(27)22-9-8-21-17(26)14-2-1-7-20-10-14/h1-7,10,12H,8-9,11H2,(H,21,26)(H,22,27)
• InChIKey: ZJSKBEOIYYAFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.702989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0008348
• LogD (pH = 7.4): 1.0058527
• Log P: 1.0059366
• 摩尔折射率: 107.6577 cm^3
• 极化性: 35.436947 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7