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

• ChemBase编号: 634099
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2c(n(nc2C)CC)C)cc1
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H27N5O/c1-6-25-17(5)20(16(4)24-25)11-12-22-21(27)18-7-9-19(10-8-18)26-15(3)13-14(2)23-26/h7-10,13H,6,11-12H2,1-5H3,(H,22,27)
• InChIKey: HJBLZVBAJSDJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.408159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5893955
• LogD (pH = 7.4): 2.593
• Log P: 2.593046
• 摩尔折射率: 120.8968 cm^3
• 极化性: 40.971264 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6