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

• ChemBase编号: 324666
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N(C)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C19H25N5OS/c1-13(20-10-17-11-21-19(26-17)23(3)4)18-12-22-24(14(18)2)15-6-8-16(25-5)9-7-15/h6-9,11-13,20H,10H2,1-5H3
• InChIKey: TYTJQGUULKSKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0964102
• LogD (pH = 7.4): 2.8127613
• Log P: 3.3838775
• 摩尔折射率: 107.2064 cm^3
• 极化性: 40.9103 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.85
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5