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

• ChemBase编号: 852209
• 分子式: C15H14F2N6O
• 平均质量: 332.3080664
• 单一同位素质量: 332.11971554
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C15H14F2N6O/c1-22(7-10-5-6-18-19-10)15(24)14-9-23(21-20-14)8-11-12(16)3-2-4-13(11)17/h2-6,9H,7-8H2,1H3,(H,18,19)
• InChIKey: KDCYBQPINFISKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8240204
• LogD (pH = 7.4): 1.824078
• Log P: 1.8240788
• 摩尔折射率: 94.6414 cm^3
• 极化性: 30.068008 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.38
• LOG S: -2.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5