N-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-methylphenyl]-3-methylbutanamide

• ChemBase编号: 624776
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n(nc1)C)C)CNC(=O)Nc1cc(NC(=O)CC(C)C)ccc1C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)NC(=O)NCc1cnn(c1C)C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)8-18(25)22-16-7-6-13(3)17(9-16)23-19(26)20-10-15-11-21-24(5)14(15)4/h6-7,9,11-12H,8,10H2,1-5H3,(H,22,25)(H2,20,23,26)
• InChIKey: AAJZVZMISYESMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-methylphenyl]-3-methylbutanamide
• IUPAC传统名: N-[3-({[(1,5-dimethylpyrazol-4-yl)methyl]carbamoyl}amino)-4-methylphenyl]-3-methylbutanamide
• 别名: N-{3-[({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-4-methylphenyl}-3-methylbutanamide

理论计算性质

JChem

• 摩尔折射率: 116.8408 cm^3
• 极化性: 38.4423 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.362127
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.635997
• LogD (pH = 7.4): 2.636233
• Log P: 2.6362367

Provided by Chembridge

• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.01