2-(4-{4-[(diethylcarbamoyl)amino]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 754180
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(nc(c(c1C)c1ccc(NC(=O)N(CC)CC)cc1)C)CC(=O)N
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1c(C)nn(c1C)CC(=O)N)CC
• InChI: InChI=1S/C18H25N5O2/c1-5-22(6-2)18(25)20-15-9-7-14(8-10-15)17-12(3)21-23(13(17)4)11-16(19)24/h7-10H,5-6,11H2,1-4H3,(H2,19,24)(H,20,25)
• InChIKey: MNXJUSBYZJQTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(diethylcarbamoyl)amino]phenyl}-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: 2-(4-{4-[(diethylcarbamoyl)amino]phenyl}-3,5-dimethylpyrazol-1-yl)acetamide
• 别名: 2-[4-(4-{[(diethylamino)carbonyl]amino}phenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2217655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1141818
• LogD (pH = 7.4): 1.1154199
• Log P: 1.1154363
• 摩尔折射率: 110.5759 cm^3
• 极化性: 38.03372 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6