N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 864756
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C13H16N6S/c1-7-11-12(19(2)18-7)15-13(20-11)14-6-10-8-4-3-5-9(8)16-17-10/h3-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: QADADCUYZKBSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.434676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7220376
• LogD (pH = 7.4): 1.722643
• Log P: 1.7226511
• 摩尔折射率: 91.1833 cm^3
• 极化性: 29.334705 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.15
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3