[(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-3-ylmethyl)(propan-2-yl)amine

• ChemBase编号: 361493
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(cn(nc1)CC)CN(CC1COCC1)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(C)C)CC1COCC1
• InChI: InChI=1S/C14H25N3O/c1-4-17-10-14(7-15-17)9-16(12(2)3)8-13-5-6-18-11-13/h7,10,12-13H,4-6,8-9,11H2,1-3H3
• InChIKey: ZYQDELUBUIZOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-3-ylmethyl)(propan-2-yl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](isopropyl)(oxolan-3-ylmethyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydrofuran-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8307267
• LogD (pH = 7.4): -0.3964189
• Log P: 1.4914684
• 摩尔折射率: 86.0138 cm^3
• 极化性: 28.797731 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6