4-chloro-5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-1H-pyrazole

• ChemBase编号: 834455
• 分子式: C12H13ClN6S
• 平均质量: 308.78982
• 单一同位素质量: 308.06109313
• SMILES: n12c(sc(n1)c1n(ncc1Cl)C)nnc2C1CCCC1
• Canonical SMILES: Clc1cnn(c1c1nn2c(s1)nnc2C1CCCC1)C
• InChI: InChI=1S/C12H13ClN6S/c1-18-9(8(13)6-14-18)11-17-19-10(7-4-2-3-5-7)15-16-12(19)20-11/h6-7H,2-5H2,1H3
• InChIKey: KARJMGOWUUQKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpyrazole
• 别名: 6-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-cyclopentyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.590916
• LogD (pH = 7.4): 2.59092
• Log P: 2.59092
• 摩尔折射率: 121.5545 cm^3
• 极化性: 29.49438 Å^3
• 极化表面积: 60.9 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: 2.24
• LOG S: -3.37
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 2