4-chloro-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: 668456
• 分子式: C19H24ClN5OS
• 平均质量: 405.94476
• 单一同位素质量: 405.13900909
• SMILES: n1c(sc(c1Cl)CNC(c1c(n(nc1)c1ccc(cc1)OC)C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1sc(nc1Cl)N(C)C)C
• InChI: InChI=1S/C19H24ClN5OS/c1-12(21-11-17-18(20)23-19(27-17)24(3)4)16-10-22-25(13(16)2)14-6-8-15(26-5)9-7-14/h6-10,12,21H,11H2,1-5H3
• InChIKey: GGLDOBVYYLAGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-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: 4-chloro-5-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-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): 2.4217117
• LogD (pH = 7.4): 3.9567387
• Log P: 4.2080994
• 摩尔折射率: 113.0725 cm^3
• 极化性: 42.86691 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: 3.56
• LOG S: -5.28
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5