{[2-(azocan-1-yl)pyridin-3-yl]methyl}[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 591033
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(c(nn(c1)CCC)C)CNCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: CCCn1nc(c(c1)CNCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C21H33N5/c1-3-12-26-17-20(18(2)24-26)16-22-15-19-10-9-11-23-21(19)25-13-7-5-4-6-8-14-25/h9-11,17,22H,3-8,12-16H2,1-2H3
• InChIKey: HIENEEVPHQJFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocan-1-yl)pyridin-3-yl]methyl}[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(azocan-1-yl)pyridin-3-yl]methyl}[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azocanyl)-3-pyridinyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4945801
• LogD (pH = 7.4): 3.2668388
• Log P: 3.9189608
• 摩尔折射率: 120.6153 cm^3
• 极化性: 41.553337 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.49
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5