1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 351115
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 360.15101567
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)CCn1ccnc1C
• InChI: InChI=1S/C17H18F2N6O/c1-12-20-6-7-24(12)9-8-23(2)17(26)16-11-25(22-21-16)10-13-14(18)4-3-5-15(13)19/h3-7,11H,8-10H2,1-2H3
• InChIKey: GRGFGCWUYUVIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)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): 0.7322517
• LogD (pH = 7.4): 1.5025946
• Log P: 1.7439414
• 摩尔折射率: 103.2448 cm^3
• 极化性: 33.64047 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6