3-[(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenol

• ChemBase编号: 678239
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H21N5OS/c1-12-15-16(20(2)19-12)18-17(24-15)22-8-6-21(7-9-22)11-13-4-3-5-14(23)10-13/h3-5,10,23H,6-9,11H2,1-2H3
• InChIKey: WWXKOBNLILDAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenol
• IUPAC传统名: 3-[(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenol
• 别名: 3-{[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2933979
• LogD (pH = 7.4): 2.6105766
• Log P: 2.7440362
• 摩尔折射率: 107.3712 cm^3
• 极化性: 36.628002 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.47
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3