N-(adamantan-1-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 324467
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26F2N4O/c1-27(13-22-8-14-5-15(9-22)7-16(6-14)10-22)21(29)20-12-28(26-25-20)11-17-18(23)3-2-4-19(17)24/h2-4,12,14-16H,5-11,13H2,1H3
• InChIKey: HRMBWETXEZGZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-[(2,6-difluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1-adamantylmethyl)-1-(2,6-difluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.139839
• LogD (pH = 7.4): 4.139839
• Log P: 4.139839
• 摩尔折射率: 117.0481 cm^3
• 极化性: 39.766838 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5