N-methyl-N-[2-(oxan-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 446415
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-22(11-7-17-9-13-25-14-10-17)19(24)18-15-23(21-20-18)12-8-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: ZZINMEHSROIROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-N-[2-(tetrahydro-2H-pyran-4-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): 2.5056088
• LogD (pH = 7.4): 2.5056088
• Log P: 2.5056088
• 摩尔折射率: 109.1573 cm^3
• 极化性: 36.924843 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.27
• LOG S: -3.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7