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

• ChemBase编号: 624330
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(n2ncnc2)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C17H20N6/c1-3-8-22-11-16(14(2)21-22)10-18-9-15-6-4-5-7-17(15)23-13-19-12-20-23/h3-7,11-13,18H,1,8-10H2,2H3
• InChIKey: TUVSGESPRCZISF-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-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[2-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9150813
• LogD (pH = 7.4): 0.7293597
• Log P: 1.9458467
• 摩尔折射率: 104.112 cm^3
• 极化性: 35.181355 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.58
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7