1-(2-phenylethyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 552825
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)CCc1ccccc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)27(13-19-16(3)23-25(5)17(19)4)21(28)20-14-26(24-22-20)12-11-18-9-7-6-8-10-18/h6-10,14-15H,11-13H2,1-5H3
• InChIKey: ITEMWQBZEFLJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-phenylethyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-phenylethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): 2.9717836
• LogD (pH = 7.4): 2.9738286
• Log P: 2.9738548
• 摩尔折射率: 133.6104 cm^3
• 极化性: 41.27589 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.75
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6