1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 620676
• 分子式: C21H17ClFN5O
• 平均质量: 409.8439832
• 单一同位素质量: 409.11056609
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H17ClFN5O/c1-27(11-14-8-9-24-19-5-3-2-4-17(14)19)21(29)20-13-28(26-25-20)12-15-6-7-16(23)10-18(15)22/h2-10,13H,11-12H2,1H3
• InChIKey: AWKRJQNWSYLVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-(4-quinolinylmethyl)-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): 4.0258193
• LogD (pH = 7.4): 4.0570064
• Log P: 4.0574203
• 摩尔折射率: 119.9859 cm^3
• 极化性: 41.8829 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: 3.09
• LOG S: -4.63
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5