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

• ChemBase编号: 488844
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCn2nc(c(c2C)C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCCn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-12-14(2)25(22-13)19-8-6-18(7-9-19)20(26)21-10-11-24-17(5)15(3)16(4)23-24/h6-9,12H,10-11H2,1-5H3,(H,21,26)
• InChIKey: OZFARWDSFCZYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.389966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5342798
• LogD (pH = 7.4): 2.5381958
• Log P: 2.538246
• 摩尔折射率: 115.9108 cm^3
• 极化性: 39.133247 Å^3
• 极化表面积: 64.74 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: 3.32
• LOG S: -4.6
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5