4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 459832
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCC(N1CCCC1)C(C)C
• Canonical SMILES: CC(C(N1CCCC1)CNC(=O)c1[nH]nc(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)17(24-11-7-8-12-24)13-21-20(25)19-15(3)18(22-23-19)16-9-5-4-6-10-16/h4-6,9-10,14,17H,7-8,11-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: JQUMJYNGTWLGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: 4-methyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.829854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27281907
• LogD (pH = 7.4): 1.783707
• Log P: 3.4282455
• 摩尔折射率: 102.3779 cm^3
• 极化性: 40.086243 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6