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

• ChemBase编号: 516252
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1c(cc([nH]1)CN(CC1COCC1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)CC1COCC1
• InChI: InChI=1S/C14H25N3O/c1-14(2,3)13-7-12(15-16-13)9-17(4)8-11-5-6-18-10-11/h7,11H,5-6,8-10H2,1-4H3,(H,15,16)
• InChIKey: PMJHMXPICCDDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6335906
• LogD (pH = 7.4): 1.1379977
• Log P: 2.088509
• 摩尔折射率: 75.0532 cm^3
• 极化性: 28.798037 Å^3
• 极化表面积: 41.15 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: 1.49
• LOG S: -1.3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5