N-{[3-(dimethylamino)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 703972
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(N(C)C)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccc(c1)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-6-22-17(11-16(20-22)13(2)3)18(23)19-12-14-8-7-9-15(10-14)21(4)5/h7-11,13H,6,12H2,1-5H3,(H,19,23)
• InChIKey: MWEIUBDMBSWZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)phenyl]methyl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(dimethylamino)benzyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.393177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8909283
• LogD (pH = 7.4): 2.9587042
• Log P: 2.9596405
• 摩尔折射率: 106.3967 cm^3
• 极化性: 35.276344 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6