2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 357240
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1nc2c(n1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N6O/c1-11-13(12(2)18-17-11)8-9-21(3)16(23)10-22-19-14-6-4-5-7-15(14)20-22/h4-7H,8-10H2,1-3H3,(H,17,18)
• InChIKey: GFNXMIXTLSEJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2498326
• LogD (pH = 7.4): 1.2531829
• Log P: 1.2532258
• 摩尔折射率: 100.0926 cm^3
• 极化性: 34.10442 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5