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

• ChemBase编号: 392455
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCN2CCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCCN1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-16-14-17(2)24(22-16)15-18-6-8-19(9-7-18)20(25)21-10-5-13-23-11-3-4-12-23/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,21,25)
• InChIKey: UIKXRYMCDWMCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.319948
• LogD (pH = 7.4): 0.097437695
• Log P: 2.0152285
• 摩尔折射率: 113.7158 cm^3
• 极化性: 38.53363 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: 2.41
• LOG S: -3.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7