N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 841049
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C19H27FN4O/c1-6-11-24-14(3)17(13(2)22-24)12-21-19(25)18(23(4)5)15-7-9-16(20)10-8-15/h7-10,18H,6,11-12H2,1-5H3,(H,21,25)
• InChIKey: IPCLHTGLKYRKNC-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-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.812411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0018034
• LogD (pH = 7.4): 2.3770008
• Log P: 2.5266125
• 摩尔折射率: 109.8957 cm^3
• 极化性: 37.28997 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7