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

• ChemBase编号: 387100
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C19H24N6/c1-3-10-25-14-18(16(2)23-25)12-20-13-19-22-21-15-24(19)11-9-17-7-5-4-6-8-17/h3-8,14-15,20H,1,9-13H2,2H3
• InChIKey: GQLCXMIFFCGVSJ-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}({[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59382814
• LogD (pH = 7.4): 1.7053512
• Log P: 1.7776029
• 摩尔折射率: 113.3385 cm^3
• 极化性: 38.036655 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.07
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 9