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

• ChemBase编号: 842774
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(ncc1)C)c1c(CNCc2c(nn(c2)CC=C)C)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C19H23N5/c1-4-10-23-14-18(15(2)22-23)13-20-12-17-7-5-6-8-19(17)24-11-9-21-16(24)3/h4-9,11,14,20H,1,10,12-13H2,2-3H3
• InChIKey: USAXEENDHIJCRR-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}({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[2-(2-methylimidazol-1-yl)phenyl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3989617
• LogD (pH = 7.4): 1.0334849
• Log P: 2.432777
• 摩尔折射率: 118.9653 cm^3
• 极化性: 37.8621 Å^3
• 极化表面积: 47.67 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: 1.78
• LOG S: -2.06
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7