N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 705518
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1ccc(C(=O)Nc2c(cccc2C)C)cc1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-13(2)18-12-19(26-25-18)22(28)23-17-10-8-16(9-11-17)21(27)24-20-14(3)6-5-7-15(20)4/h5-13H,1-4H3,(H,23,28)(H,24,27)(H,25,26)
• InChIKey: ZBRIRFCNAIRJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-(4-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.442217
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.7828245
• LogD (pH = 7.4): 4.7791085
• Log P: 4.7829356
• 摩尔折射率: 114.5652 cm^3
• 极化性: 41.333508 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.46
• LOG S: -4.9
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5