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

• ChemBase编号: 705080
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cnc(Cl)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccc(nc1)Cl)C
• InChI: InChI=1S/C14H17ClN4/c1-3-6-19-10-13(11(2)18-19)9-16-7-12-4-5-14(15)17-8-12/h3-5,8,10,16H,1,6-7,9H2,2H3
• InChIKey: VTXWKCFNPGLIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(6-chloropyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36862883
• LogD (pH = 7.4): 1.3653622
• Log P: 2.1530972
• 摩尔折射率: 90.2854 cm^3
• 极化性: 30.003582 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.13
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6