methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 728316
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)C)CCCc1nccn1C
• InChI: InChI=1S/C19H25N5/c1-15-6-8-16(9-7-15)19-17(13-21-22-19)14-23(2)11-4-5-18-20-10-12-24(18)3/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,21,22)
• InChIKey: VMKGIZKFGRNIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.508421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98733234
• LogD (pH = 7.4): 1.1380152
• Log P: 3.1938431
• 摩尔折射率: 99.339 cm^3
• 极化性: 38.717567 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7