N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 439280
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccccc1N1CCOCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-9-24-16(3)18(15(2)22-24)14-21-20(25)17-7-5-6-8-19(17)23-10-12-26-13-11-23/h5-8H,4,9-14H2,1-3H3,(H,21,25)
• InChIKey: JVAQWQGNJSAXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.178867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2977664
• LogD (pH = 7.4): 2.2996762
• Log P: 2.2997005
• 摩尔折射率: 116.066 cm^3
• 极化性: 38.841198 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6