{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 561919
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)CCCn1cccn1
• InChI: InChI=1S/C19H25N5/c1-15-6-7-16(2)18(12-15)19-17(13-20-22-19)14-23(3)9-5-11-24-10-4-8-21-24/h4,6-8,10,12-13H,5,9,11,14H2,1-3H3,(H,20,22)
• InChIKey: ANMGOFQRRPKOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.486758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2943468
• LogD (pH = 7.4): 1.8057498
• Log P: 3.5682857
• 摩尔折射率: 110.9925 cm^3
• 极化性: 38.712547 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: 3.38
• LOG S: -3.44
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7