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

• ChemBase编号: 670373
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,25)8-7-15-5-4-6-17(11-15)18(24)22(9-10-23)14-16-12-20-21(3)13-16/h4-6,11-13,23,25H,7-10,14H2,1-3H3
• InChIKey: ISWDHHRYWVWPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.167932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3964207
• LogD (pH = 7.4): 1.3965002
• Log P: 1.3965012
• 摩尔折射率: 109.967 cm^3
• 极化性: 37.221096 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8