N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 376447
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CN2N=C(CC2)C)cccc1
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H21N5O/c1-13-7-9-21(20-13)12-17(23)19-11-15-5-3-4-6-16(15)22-10-8-18-14(22)2/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: YEJCNSQVAZFGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: 2-(3-methyl-4,5-dihydropyrazol-1-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.356027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52468204
• LogD (pH = 7.4): 0.2983355
• Log P: 0.43199664
• 摩尔折射率: 99.2908 cm^3
• 极化性: 34.698967 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.23
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5