2-(2H-indazol-2-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 710563
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cn1nc2c(c1)cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cn1cc2c(n1)cccc2)C)CC
• InChI: InChI=1S/C18H23N5O/c1-4-15(5-2)23-17(10-13(3)20-23)19-18(24)12-22-11-14-8-6-7-9-16(14)21-22/h6-11,15H,4-5,12H2,1-3H3,(H,19,24)
• InChIKey: JXBGWDSSUFOWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(indazol-2-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.021402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1550703
• LogD (pH = 7.4): 3.1556587
• Log P: 3.155667
• 摩尔折射率: 116.3651 cm^3
• 极化性: 36.820827 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.38
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6