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

• ChemBase编号: 826628
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(cn(nc1)CC)CN(Cc1cscc1)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(C)C)Cc1cscc1
• InChI: InChI=1S/C14H21N3S/c1-4-17-10-14(7-15-17)9-16(12(2)3)8-13-5-6-18-11-13/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: YCVZCOYBQSLGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40724877
• LogD (pH = 7.4): 2.1797938
• Log P: 2.9776087
• 摩尔折射率: 89.1385 cm^3
• 极化性: 29.708708 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.87
• LOG S: -2.57
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6