N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 432643
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(c2ncc[nH]2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1[nH]ccn1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(14(2)23(3)22-13)12-24(9-10-25)19(26)16-6-4-5-15(11-16)18-20-7-8-21-18/h4-8,11,25H,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: QONDNVRRRVRPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6235895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30432975
• LogD (pH = 7.4): 0.94217306
• Log P: 0.9707011
• 摩尔折射率: 122.5357 cm^3
• 极化性: 38.069077 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.53
• LOG S: -2.23
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6