N-[4-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 513190
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-5-18(24)21-16-8-6-15(7-9-16)12-19(25)20-13(2)10-17-11-14(3)22-23-17/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: DWETXPADSBNUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.0807085
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9657804
• LogD (pH = 7.4): 1.9670888
• Log P: 1.9671056
• 摩尔折射率: 100.2286 cm^3
• 极化性: 37.46722 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8