2-chloro-N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-5-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 525606
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(C(=O)N(CCN(C)C)CCO)cc(n2nccc2)ccc1Cl
• Canonical SMILES: OCCN(C(=O)c1cc(ccc1Cl)n1cccn1)CCN(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19(2)8-9-20(10-11-22)16(23)14-12-13(4-5-15(14)17)21-7-3-6-18-21/h3-7,12,22H,8-11H2,1-2H3
• InChIKey: OCBBLIWHSOSZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-5-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-5-(pyrazol-1-yl)benzamide
• 别名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-5-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.573566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.564669
• LogD (pH = 7.4): 0.19077909
• Log P: 1.2896439
• 摩尔折射率: 92.4077 cm^3
• 极化性: 35.31837 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.48
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7