N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 555427
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O2/c1-21-9-8-18-16(21)12-22(10-11-23)17(24)14-4-2-13(3-5-14)15-6-7-19-20-15/h2-9,23H,10-12H2,1H3,(H,19,20)
• InChIKey: BHXOCDRWQMFOLB-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.696909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2725328
• LogD (pH = 7.4): 0.8035805
• Log P: 0.8212415
• 摩尔折射率: 91.4648 cm^3
• 极化性: 35.225334 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.2
• LOG S: -2.71
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6