2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

• ChemBase编号: 683666
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCN(c1ccccc1)C)N
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H25N5O/c1-12-15(13(2)21-20-12)16(18)17(23)19-10-7-11-22(3)14-8-5-4-6-9-14/h4-6,8-9,16H,7,10-11,18H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FMGNFMMSLZFRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.826842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3185022
• LogD (pH = 7.4): 0.51290786
• Log P: 0.81052727
• 摩尔折射率: 93.8918 cm^3
• 极化性: 35.17404 Å^3
• 极化表面积: 87.04 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: 3
• Log P: 1.44
• LOG S: -2.73
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7