N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 672256
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(n2nccc2)cccc1
• Canonical SMILES: OCCN(C(=O)c1ccccc1n1cccn1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2/c1-20-10-8-18-16(20)13-21(11-12-23)17(24)14-5-2-3-6-15(14)22-9-4-7-19-22/h2-10,23H,11-13H2,1H3
• InChIKey: OBEGJDKJYRCZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.5727825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021183912
• LogD (pH = 7.4): 0.55214053
• Log P: 0.5698004
• 摩尔折射率: 91.3749 cm^3
• 极化性: 34.559093 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.07
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6