4-(4-ethoxy-3-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 360599
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(cn(nc1)C)CN(C(=O)CCCc1cc(c(cc1)OCC)C)CCO
• Canonical SMILES: OCCN(C(=O)CCCc1ccc(c(c1)C)OCC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H29N3O3/c1-4-26-19-9-8-17(12-16(19)2)6-5-7-20(25)23(10-11-24)15-18-13-21-22(3)14-18/h8-9,12-14,24H,4-7,10-11,15H2,1-3H3
• InChIKey: JKENUULEVUBXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.57357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3152497
• LogD (pH = 7.4): 2.315329
• Log P: 2.3153303
• 摩尔折射率: 114.2445 cm^3
• 极化性: 39.332325 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 10