5-chloro-2-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 840995
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(ccc(c1)Cl)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cc(Cl)ccc1C)C)CC
• InChI: InChI=1S/C17H22ClN3O/c1-5-14(6-2)21-16(12(4)10-19-21)20-17(22)15-9-13(18)8-7-11(15)3/h7-10,14H,5-6H2,1-4H3,(H,20,22)
• InChIKey: FIMLVWYWISJORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 5-chloro-2-methyl-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]benzamide
• 别名: 5-chloro-N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.916179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.031538
• LogD (pH = 7.4): 5.031596
• Log P: 5.031597
• 摩尔折射率: 102.8508 cm^3
• 极化性: 34.26662 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5