5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 470880
• 分子式: C14H16N6S2
• 平均质量: 332.44704
• 单一同位素质量: 332.08778654
• SMILES: n12c(sc(n1)c1sc(nc1)CN1CCCC1)nnc2C1CC1
• Canonical SMILES: C1CCN(C1)Cc1ncc(s1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H16N6S2/c1-2-6-19(5-1)8-11-15-7-10(21-11)13-18-20-12(9-3-4-9)16-17-14(20)22-13/h7,9H,1-6,8H2
• InChIKey: QKMSHLROILBCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 3-cyclopropyl-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4331609
• LogD (pH = 7.4): 1.7116278
• Log P: 1.8257363
• 摩尔折射率: 119.17 cm^3
• 极化性: 33.095604 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.33
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4