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

• ChemBase编号: 485304
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: n1(nc(cc1C)C)CC(NCc1sc(nc1CC)C)C
• Canonical SMILES: CCc1nc(sc1CNC(Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C15H24N4S/c1-6-14-15(20-13(5)17-14)8-16-11(3)9-19-12(4)7-10(2)18-19/h7,11,16H,6,8-9H2,1-5H3
• InChIKey: QUTMONNEYCJTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5118827
• LogD (pH = 7.4): 1.1796181
• Log P: 2.254885
• 摩尔折射率: 95.11 cm^3
• 极化性: 32.197803 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 2.98
• LOG S: -2.87
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6