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

• ChemBase编号: 632456
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(c(c1C)c1ccc(N(C)C)cc1)C)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccc(cc1)N(C)C)C)Nc1nnn(c1)C
• InChI: InChI=1S/C18H23N7O/c1-12-18(14-6-8-15(9-7-14)23(3)4)13(2)25(21-12)11-17(26)19-16-10-24(5)22-20-16/h6-10H,11H2,1-5H3,(H,19,26)
• InChIKey: FNZQBAFUNLZYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0015533
• LogD (pH = 7.4): 2.040366
• Log P: 2.0410335
• 摩尔折射率: 126.2032 cm^3
• 极化性: 38.59473 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.63
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5