[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 634391
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C18H28N4/c1-5-10-22-16(4)17(11-20-22)13-21(12-15(2)3)14-18-8-6-7-9-19-18/h6-9,11,15H,5,10,12-14H2,1-4H3
• InChIKey: PUDULFWEEISDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-methyl-1-propylpyrazol-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.295459
• LogD (pH = 7.4): 2.918386
• Log P: 3.2539701
• 摩尔折射率: 103.6041 cm^3
• 极化性: 35.628326 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.1
• LOG S: -1.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8