1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 506335
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C17H19N7S/c1-11-14-16(22(2)21-11)18-17(25-14)23-9-6-12(7-10-23)15-20-19-13-5-3-4-8-24(13)15/h3-5,8,12H,6-7,9-10H2,1-2H3
• InChIKey: OCCRUNWTDMSSSG-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}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6936313
• LogD (pH = 7.4): 1.694615
• Log P: 1.6946275
• 摩尔折射率: 111.0591 cm^3
• 极化性: 36.51621 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.69
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2