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

• ChemBase编号: 508368
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H22N6O/c1-2-22(13-14-23-11-6-10-19-23)18(25)17-15-24(21-20-17)12-9-16-7-4-3-5-8-16/h3-8,10-11,15H,2,9,12-14H2,1H3
• InChIKey: ZMGJGARQJAQLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-phenylethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-(2-phenylethyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(2-phenylethyl)-N-[2-(1H-pyrazol-1-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): 2.3034632
• LogD (pH = 7.4): 2.3035944
• Log P: 2.303596
• 摩尔折射率: 118.9268 cm^3
• 极化性: 35.999264 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7