[(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 359706
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1([nH]nc(c1)CN(Cc1ncccc1)CC(C)C)C(C)(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N4/c1-14(2)11-22(12-15-8-6-7-9-19-15)13-16-10-17(21-20-16)18(3,4)5/h6-10,14H,11-13H2,1-5H3,(H,20,21)
• InChIKey: URPWHTVYGPPSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.914918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4968092
• LogD (pH = 7.4): 3.538356
• Log P: 3.5979316
• 摩尔折射率: 91.987 cm^3
• 极化性: 35.71063 Å^3
• 极化表面积: 44.81 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: 3.4
• LOG S: -1.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7