5-(3-acetylphenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 397338
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1n[nH]c(c1)COc1cc(C(=O)C)ccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H25N5O3/c1-13-19(14(2)26(5)24-13)11-25(4)21(28)20-10-17(22-23-20)12-29-18-8-6-7-16(9-18)15(3)27/h6-10H,11-12H2,1-5H3,(H,22,23)
• InChIKey: YVRMTGWFLRSTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.0825615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4869037
• LogD (pH = 7.4): 1.4880825
• Log P: 1.4889877
• 摩尔折射率: 122.8585 cm^3
• 极化性: 41.215534 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.05
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7