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

• ChemBase编号: 788477
• 分子式: C12H23N3
• 平均质量: 209.33112
• 单一同位素质量: 209.18919775
• SMILES: n1[nH]c(cc1C)CC(NC(CC)CC)C
• Canonical SMILES: CCC(NC(Cc1[nH]nc(c1)C)C)CC
• InChI: InChI=1S/C12H23N3/c1-5-11(6-2)13-9(3)7-12-8-10(4)14-15-12/h8-9,11,13H,5-7H2,1-4H3,(H,14,15)
• InChIKey: QZMJHPAPQZLGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl](pentan-3-yl)amine
• IUPAC传统名: [1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl](pentan-3-yl)amine
• 别名: (1-ethylpropyl)[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 15.189024
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.05315
• LogD (pH = 7.4): -0.6380963
• Log P: 2.1821125
• 摩尔折射率: 64.962 cm^3
• 极化性: 25.087187 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.36
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6