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

• ChemBase编号: 395948
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(ncc(c1)CN(CCCc1n(ccn1)C)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)C)CCCc1nccn1C
• InChI: InChI=1S/C19H25N5/c1-16-6-4-7-18(12-16)24-15-17(13-21-24)14-22(2)10-5-8-19-20-9-11-23(19)3/h4,6-7,9,11-13,15H,5,8,10,14H2,1-3H3
• InChIKey: OIJYUWZXKCEQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77372825
• LogD (pH = 7.4): 1.596946
• Log P: 2.9424021
• 摩尔折射率: 99.2491 cm^3
• 极化性: 38.018673 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: 2.51
• LOG S: -2.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7