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

• ChemBase编号: 415944
• 分子式: C18H22ClN5S
• 平均质量: 375.91878
• 单一同位素质量: 375.12844441
• SMILES: n1c(sc(c1Cl)CNC(c1c(n(nc1)c1ccccc1)C)C)N(C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C18H22ClN5S/c1-12(20-11-16-17(19)22-18(25-16)23(3)4)15-10-21-24(13(15)2)14-8-6-5-7-9-14/h5-10,12,20H,11H2,1-4H3
• InChIKey: YPLQNSKLDDODIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5793817
• LogD (pH = 7.4): 4.1144094
• Log P: 4.3657703
• 摩尔折射率: 106.6093 cm^3
• 极化性: 40.343414 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.42
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5