2-{2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-N-methylacetamide

• ChemBase编号: 376372
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(CC(=O)NC)ccn1)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: CNC(=O)Cn1ccnc1c1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C17H19N5O2/c1-18-16(23)12-21-9-7-19-17(21)13-4-5-15(24-2)14(10-13)11-22-8-3-6-20-22/h3-10H,11-12H2,1-2H3,(H,18,23)
• InChIKey: UCSCQBKQQQZPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}-N-methylacetamide
• 别名: 2-{2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.007523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40149486
• LogD (pH = 7.4): 0.97159123
• Log P: 0.9926008
• 摩尔折射率: 111.7938 cm^3
• 极化性: 34.817852 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 0.1
• LOG S: -2.97
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6