2-amino-N-benzyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 560723
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(C(=O)N(Cc2ncccc2C)Cc2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1cccnc1CN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-14-8-7-11-23-18(14)13-26(12-17-9-5-4-6-10-17)21(27)20(22)19-15(2)24-25-16(19)3/h4-11,20H,12-13,22H2,1-3H3,(H,24,25)
• InChIKey: KZXKFECPEAJRMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019875042
• LogD (pH = 7.4): 1.6007906
• Log P: 1.890646
• 摩尔折射率: 106.9928 cm^3
• 极化性: 40.808975 Å^3
• 极化表面积: 87.9 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.28
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6