[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 491534
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(ccn1)CC)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(cc1)Cn1cccn1)C
• InChI: InChI=1S/C18H23N5/c1-3-22-12-10-19-18(22)15-21(2)13-16-5-7-17(8-6-16)14-23-11-4-9-20-23/h4-12H,3,13-15H2,1-2H3
• InChIKey: ZZLAYYGNRFZBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[4-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0378294
• LogD (pH = 7.4): 2.213759
• Log P: 2.3266294
• 摩尔折射率: 104.6564 cm^3
• 极化性: 35.55561 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: 2.03
• LOG S: -2.18
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7