3-cyano-5-fluoro-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 554319
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(C#N)cc(c1)F)C(C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H21FN4O/c1-11(2)23(10-17-12(3)21-22(5)13(17)4)18(24)15-6-14(9-20)7-16(19)8-15/h6-8,11H,10H2,1-5H3
• InChIKey: CBLWLLYUSISKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 3-cyano-5-fluoro-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.524613
• LogD (pH = 7.4): 2.5266578
• Log P: 2.526684
• 摩尔折射率: 103.2924 cm^3
• 极化性: 33.723377 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4