3-(1H-imidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbenzamide

• ChemBase编号: 506003
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cccc(c1)c1[nH]ccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-22(10-14-9-15(11-24-2)21-20-14)17(23)13-5-3-4-12(8-13)16-18-6-7-19-16/h3-9H,10-11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SVWLKDPCBINYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbenzamide
• 别名: 3-(1H-imidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.718316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41909748
• LogD (pH = 7.4): 1.0549239
• Log P: 1.0834453
• 摩尔折射率: 102.2086 cm^3
• 极化性: 34.69579 Å^3

Provided by Chembridge

• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.87