1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 496261
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H22N6S/c1-12-11-18-6-5-14(12)22-7-4-8-23(10-9-22)17-19-16-15(24-17)13(2)20-21(16)3/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: FYJPCKLNARIIIY-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-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1,3-dimethyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5853976
• LogD (pH = 7.4): 1.6456883
• Log P: 2.5699573
• 摩尔折射率: 109.0259 cm^3
• 极化性: 36.503967 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2