{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]amine

• ChemBase编号: 691259
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CNC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1)CCn1ccnc1C)C
• InChI: InChI=1S/C21H27N5/c1-4-12-26-16-20(17(2)24-26)15-23-21(19-8-6-5-7-9-19)10-13-25-14-11-22-18(25)3/h4-9,11,14,16,21,23H,1,10,12-13,15H2,2-3H3
• InChIKey: VMDNRXAXDOFPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(2-methylimidazol-1-yl)-1-phenylpropyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2532753
• LogD (pH = 7.4): 1.1042116
• Log P: 2.6962662
• 摩尔折射率: 117.493 cm^3
• 极化性: 40.775 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.56
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 9