1-[(2,6-difluorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 794414
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C18H22F2N4O2/c1-23(11-18(12-25)7-2-3-8-18)17(26)16-10-24(22-21-16)9-13-14(19)5-4-6-15(13)20/h4-6,10,25H,2-3,7-9,11-12H2,1H3
• InChIKey: XZICNYBSCNDIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4808939
• LogD (pH = 7.4): 2.480894
• Log P: 2.480894
• 摩尔折射率: 104.1804 cm^3
• 极化性: 34.556126 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6