[3,3-dimethyl-1-(pyridin-3-yl)butyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 470743
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C19H28N4/c1-6-10-23-14-17(15(2)22-23)13-21-18(11-19(3,4)5)16-8-7-9-20-12-16/h6-9,12,14,18,21H,1,10-11,13H2,2-5H3
• InChIKey: NZRGCUHDLYQCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[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]-3,3-dimethyl-1-pyridin-3-ylbutan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44878265
• LogD (pH = 7.4): 2.1014392
• Log P: 3.2996078
• 摩尔折射率: 106.9868 cm^3
• 极化性: 37.317074 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.26
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 8