3-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 394658
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(ncc(c1)CN(C(CC(=O)NC)C)C)c1c(OC)cccc1
• Canonical SMILES: CNC(=O)CC(N(Cc1cnn(c1)c1ccccc1OC)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(9-17(22)18-2)20(3)11-14-10-19-21(12-14)15-7-5-6-8-16(15)23-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,18,22)
• InChIKey: KFGFJWLYCSPHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.651586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4065036
• LogD (pH = 7.4): 0.35775593
• Log P: 1.3910943
• 摩尔折射率: 91.3473 cm^3
• 极化性: 35.548862 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7