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

• ChemBase编号: 768254
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)C(n1cccn1)CC)Cc1nccn1C
• InChI: InChI=1S/C14H21N5O2/c1-3-12(19-7-4-5-16-19)14(21)18(9-10-20)11-13-15-6-8-17(13)2/h4-8,12,20H,3,9-11H2,1-2H3
• InChIKey: UVSNQCUKEHIKIX-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)butanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.573302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72526467
• LogD (pH = 7.4): -0.1941408
• Log P: -0.17647107
• 摩尔折射率: 89.7629 cm^3
• 极化性: 30.058418 Å^3
• 极化表面积: 76.18 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: 0.31
• LOG S: -2.9
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7