5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 654383
• 分子式: C18H20FN5S
• 平均质量: 357.4483032
• 单一同位素质量: 357.14234489
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(nc1)N(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H20FN5S/c1-23(2)18-20-9-14(25-18)10-24-7-6-16-15(11-24)17(22-21-16)12-4-3-5-13(19)8-12/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: DXHUYRALUSHZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.334178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5543649
• LogD (pH = 7.4): 3.1407673
• Log P: 3.4337916
• 摩尔折射率: 100.0732 cm^3
• 极化性: 37.999622 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.52
• LOG S: -4.7
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3