[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 413588
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1c([nH]nc1C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N5/c1-5-9-21-11-15(12(2)20-21)10-17-8-6-7-16-13(3)18-19-14(16)4/h5,11,17H,1,6-10H2,2-4H3,(H,18,19)
• InChIKey: ATVJREUZQXIQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2299935
• LogD (pH = 7.4): 0.0038077084
• Log P: 1.9148932
• 摩尔折射率: 99.3608 cm^3
• 极化性: 32.91964 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 1.4
• LOG S: -1.49
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8