[(3-methyl-1H-pyrazol-5-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 632536
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1[nH]nc(c1)C)C(C)C
• Canonical SMILES: Cc1n[nH]c(c1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H25N5/c1-10(2)20(8-14-7-11(3)16-17-14)9-15-12(4)18-19(6)13(15)5/h7,10H,8-9H2,1-6H3,(H,16,17)
• InChIKey: BHSRSUBCQGFFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl[(5-methyl-2H-pyrazol-3-yl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.608679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3784682
• LogD (pH = 7.4): 1.2206583
• Log P: 1.5268455
• 摩尔折射率: 95.1817 cm^3
• 极化性: 31.312084 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5