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

• ChemBase编号: 325950
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nn(c1)CC=C)C)CNC(Cc1ncccc1C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(Cc1ncccc1C)C)C
• InChI: InChI=1S/C17H24N4/c1-5-9-21-12-16(15(4)20-21)11-19-14(3)10-17-13(2)7-6-8-18-17/h5-8,12,14,19H,1,9-11H2,2-4H3
• InChIKey: JROKBLJSMCUZRL-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}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54324377
• LogD (pH = 7.4): 0.86525834
• Log P: 2.5773563
• 摩尔折射率: 98.0565 cm^3
• 极化性: 33.47153 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -0.65
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7