N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide

• ChemBase编号: 542823
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(NC(=O)c2ccc(CN3C(COCC3)CCC)cc2)c(cnn1C)C
• Canonical SMILES: CCCC1COCCN1Cc1ccc(cc1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H28N4O2/c1-4-5-18-14-26-11-10-24(18)13-16-6-8-17(9-7-16)20(25)22-19-15(2)12-21-23(19)3/h6-9,12,18H,4-5,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DDMZVYAXHLWBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-[(3-propylmorpholin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.256927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2846715
• LogD (pH = 7.4): 2.8893595
• Log P: 3.2022655
• 摩尔折射率: 115.9504 cm^3
• 极化性: 39.488678 Å^3
• 极化表面积: 59.39 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: 2.12
• LOG S: -3.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6