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

• ChemBase编号: 703570
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H22N6S/c1-11-8-17-22(9-11)10-13-4-6-21(7-5-13)16-18-15-14(23-16)12(2)19-20(15)3/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: IRAFTZMHCXIQRE-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-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1,3-dimethyl-5-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6875548
• LogD (pH = 7.4): 2.6877706
• Log P: 2.6877735
• 摩尔折射率: 115.0112 cm^3
• 极化性: 34.84348 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3