3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 701025
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CC(n1nc(c(c1C)C(=O)C)C)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CC(n1nc(c(c1C)C(=O)C)C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-7-20-15(3)23(28(26-20)19-11-9-8-10-12-19)24-21(30)13-14(2)27-17(5)22(18(6)29)16(4)25-27/h8-12,14H,7,13H2,1-6H3,(H,24,30)
• InChIKey: KSRVCQWFBMNCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)butanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.69276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3752136
• LogD (pH = 7.4): 3.3759847
• Log P: 3.3759947
• 摩尔折射率: 130.4601 cm^3
• 极化性: 45.004036 Å^3

Provided by Chembridge

• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.81