5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 544762
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-9-20-18(21-12)10-24(3)19(26)17-8-15(22-23-17)11-27-16-6-4-5-14(7-16)13(2)25/h4-9H,10-11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: YBCRVUBAVLWAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18795775
• LogD (pH = 7.4): 0.79617393
• Log P: 0.8162628
• 摩尔折射率: 101.0872 cm^3
• 极化性: 37.712105 Å^3
• 极化表面积: 103.97 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.76
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7