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

• ChemBase编号: 706040
• 分子式: C14H20ClN5S
• 平均质量: 325.8601
• 单一同位素质量: 325.11279435
• SMILES: n1c(sc(c1Cl)CN1CC(n2nc(cc2C)C)C1)N(C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C14H20ClN5S/c1-9-5-10(2)20(17-9)11-6-19(7-11)8-12-13(15)16-14(21-12)18(3)4/h5,11H,6-8H2,1-4H3
• InChIKey: FRYYNXMAJVDCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3678138
• LogD (pH = 7.4): 2.762864
• Log P: 2.771145
• 摩尔折射率: 99.796 cm^3
• 极化性: 32.9203 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4