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

• ChemBase编号: 548137
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1nc2c(n1CCCNCc1c(nn(c1)CC=C)C)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C17H22N6/c1-3-10-22-13-15(14(2)20-22)12-18-9-6-11-23-17-8-5-4-7-16(17)19-21-23/h3-5,7-8,13,18H,1,6,9-12H2,2H3
• InChIKey: JUERKFRGOFONRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3-(1,2,3-benzotriazol-1-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,3-benzotriazol-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): -0.9851565
• LogD (pH = 7.4): 0.3131595
• Log P: 2.1354678
• 摩尔折射率: 114.1341 cm^3
• 极化性: 36.043842 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: 2.09
• LOG S: -2.24
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8