1-[(diethylcarbamoyl)methyl]-N-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 344909
• 分子式: C17H21F2N5O2
• 平均质量: 365.3777464
• 单一同位素质量: 365.16633138
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1c(F)ccc(c1F)C)CC
• InChI: InChI=1S/C17H21F2N5O2/c1-4-23(5-2)15(25)10-24-9-14(21-22-24)17(26)20-8-12-13(18)7-6-11(3)16(12)19/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,26)
• InChIKey: XILJPXVBMITLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(2,6-difluoro-3-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.827888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8357035
• LogD (pH = 7.4): 1.8356894
• Log P: 1.8357038
• 摩尔折射率: 104.2055 cm^3
• 极化性: 34.068684 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5