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

• ChemBase编号: 410453
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(c(ncc1)CCCN(Cc1c(Cn2nccc2)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)CCCc1nccn1C
• InChI: InChI=1S/C19H25N5/c1-22(12-5-9-19-20-11-14-23(19)2)15-17-7-3-4-8-18(17)16-24-13-6-10-21-24/h3-4,6-8,10-11,13-14H,5,9,12,15-16H2,1-2H3
• InChIKey: FSPLJWUHXPHVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7287698
• LogD (pH = 7.4): 0.33230704
• Log P: 2.4954953
• 摩尔折射率: 109.3622 cm^3
• 极化性: 37.323727 Å^3

Provided by Chembridge

• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.17