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

• ChemBase编号: 567775
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCn1cccn1
• InChI: InChI=1S/C17H19ClN6O/c1-2-22(10-11-23-9-5-8-19-23)17(25)16-13-24(21-20-16)12-14-6-3-4-7-15(14)18/h3-9,13H,2,10-12H2,1H3
• InChIKey: GYAUHDVJNRMOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-ethyl-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): 2.6188467
• LogD (pH = 7.4): 2.6189778
• Log P: 2.6189795
• 摩尔折射率: 118.9766 cm^3
• 极化性: 36.13815 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: 2.0
• LOG S: -3.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6