[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 498330
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(c(n(nc1)C)C)CN(Cc1nc(cs1)C(C)C)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C14H22N4S/c1-10(2)13-9-19-14(16-13)8-17(4)7-12-6-15-18(5)11(12)3/h6,9-10H,7-8H2,1-5H3
• InChIKey: HQKKCUAGUFFIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl]methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3855428
• LogD (pH = 7.4): 2.328019
• Log P: 2.3733885
• 摩尔折射率: 91.5947 cm^3
• 极化性: 30.5156 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.92
• LOG S: -2.72
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5