1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 536782
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(n(nc1)CC)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)CC)Cc1nccn1C
• InChI: InChI=1S/C14H21N5O2/c1-4-19-11(2)12(9-16-19)14(21)18(7-8-20)10-13-15-5-6-17(13)3/h5-6,9,20H,4,7-8,10H2,1-3H3
• InChIKey: AITDYQHUGNNELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.080393
• LogD (pH = 7.4): -0.5494485
• Log P: -0.5317888
• 摩尔折射率: 91.8149 cm^3
• 极化性: 29.702085 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.0
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6