[2-(1H-imidazol-1-yl)ethyl]({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 393980
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CCn1cncc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCn1ccnc1)C)n1cccn1
• InChI: InChI=1S/C17H21N5O/c1-20(10-11-21-9-7-18-14-21)13-15-12-16(23-2)4-5-17(15)22-8-3-6-19-22/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: NONWORVKCPORLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl]({[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl]({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 2-(1H-imidazol-1-yl)-N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.342974
• LogD (pH = 7.4): 0.5841691
• Log P: 1.7497168
• 摩尔折射率: 91.3661 cm^3
• 极化性: 35.1411 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 1.77
• LOG S: -1.97
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7