2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 498500
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c2ncc[nH]2)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1[nH]ccn1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)24(3)23-14)13-25(11-12-27-4)20(26)17-8-6-5-7-16(17)19-21-9-10-22-19/h5-10H,11-13H2,1-4H3,(H,21,22)
• InChIKey: YIFLPCMJTWOLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.354136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0462388
• LogD (pH = 7.4): 1.5948699
• Log P: 1.6138276
• 摩尔折射率: 127.2869 cm^3
• 极化性: 39.98621 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.38
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7