N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 542092
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(c2nn(CC(=O)Nc3n(nc(c3)C)C(CC)C)cc2)nc2c(n1C)cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1ccc(n1)c1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C21H25N7O/c1-5-15(3)28-19(12-14(2)24-28)23-20(29)13-27-11-10-17(25-27)21-22-16-8-6-7-9-18(16)26(21)4/h6-12,15H,5,13H2,1-4H3,(H,23,29)
• InChIKey: ONINBHQRLSLVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: 2-[3-(1-methyl-1,3-benzodiazol-2-yl)pyrazol-1-yl]-N-[5-methyl-2-(sec-butyl)pyrazol-3-yl]acetamide
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-2-[3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.022988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1674511
• LogD (pH = 7.4): 3.1782324
• Log P: 3.1783726
• 摩尔折射率: 144.2997 cm^3
• 极化性: 43.824837 Å^3
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.88
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 6