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

• ChemBase编号: 670742
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCn1ncnc1
• Canonical SMILES: Cc1nn(cc1CNCCCn1cncn1)CC=C
• InChI: InChI=1S/C13H20N6/c1-3-6-18-9-13(12(2)17-18)8-14-5-4-7-19-11-15-10-16-19/h3,9-11,14H,1,4-8H2,2H3
• InChIKey: QTVMITCVWUMHNU-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-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(1,2,4-triazol-1-yl)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6957726
• LogD (pH = 7.4): -1.3972293
• Log P: 0.42509574
• 摩尔折射率: 98.9955 cm^3
• 极化性: 28.509003 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.69
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8