N-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 474357
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)COc1ccc(NC(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-18(24)20-15-6-8-16(9-7-15)26-12-19(25)23(4)11-10-17-13(2)21-22-14(17)3/h6-9H,5,10-12H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: WCIWZNKVQWAGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.622768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5170705
• LogD (pH = 7.4): 1.5204206
• Log P: 1.5204633
• 摩尔折射率: 102.5075 cm^3
• 极化性: 38.08068 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8