4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 476208
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13-9-15(3)24(22-13)11-16-5-7-17(8-6-16)19(25)23(4)12-18-20-10-14(2)21-18/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: AEBDCLXUXYWWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93396825
• LogD (pH = 7.4): 1.5458031
• Log P: 1.5650426
• 摩尔折射率: 109.6729 cm^3
• 极化性: 36.699894 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5