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

• ChemBase编号: 709895
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C18H18FN5O/c1-13(16-5-3-4-10-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-8-15(19)9-7-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: KVZVAWYSZJNDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7137618
• LogD (pH = 7.4): 2.7280986
• Log P: 2.7282846
• 摩尔折射率: 103.0746 cm^3
• 极化性: 34.362366 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5