1-ethyl-3,5-dimethyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 605547
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C19H23N5O/c1-5-24-14(3)18(13(2)22-24)19(25)21-12-16-6-8-17(9-7-16)23-11-10-20-15(23)4/h6-11H,5,12H2,1-4H3,(H,21,25)
• InChIKey: FSASTOZUBMCALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.8212164
• LogD (pH = 7.4): 1.6396403
• Log P: 1.773864
• 摩尔折射率: 120.428 cm^3
• 极化性: 37.381626 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.864038
• 质子受体: 3
• 质子供体: 1