[2-(1H-imidazol-1-yl)ethyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 751715
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(nccc1)Cc1cc(CN(CCn2cncc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)Cn1cccn1)CCn1ccnc1
• InChI: InChI=1S/C17H21N5/c1-20(10-11-21-9-7-18-15-21)13-16-4-2-5-17(12-16)14-22-8-3-6-19-22/h2-9,12,15H,10-11,13-14H2,1H3
• InChIKey: KEGWLOXQHCYTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2469313
• LogD (pH = 7.4): 0.6531743
• Log P: 1.9739027
• 摩尔折射率: 100.0572 cm^3
• 极化性: 33.71376 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.65
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7