(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 324373
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-15-16(21(2)20-11)19-17(24-15)22-9-6-12(7-10-22)14(23)13-5-3-4-8-18-13/h3-5,8,12,14,23H,6-7,9-10H2,1-2H3
• InChIKey: UEDJWNDOVATQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0054386
• LogD (pH = 7.4): 2.054236
• Log P: 2.054898
• 摩尔折射率: 104.9487 cm^3
• 极化性: 36.067944 Å^3
• 极化表面积: 67.07 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: 0.91
• LOG S: -1.18
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3