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

• ChemBase编号: 765690
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n12c(sc(n1)C1CN(C(=O)C1)Cc1cnccc1)nnc2C1CC1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16N6OS/c23-13-6-12(9-21(13)8-10-2-1-5-17-7-10)15-20-22-14(11-3-4-11)18-19-16(22)24-15/h1-2,5,7,11-12H,3-4,6,8-9H2
• InChIKey: QYFYQHIINUSRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5287601
• LogD (pH = 7.4): 0.60002667
• Log P: 0.60103637
• 摩尔折射率: 111.1584 cm^3
• 极化性: 33.405857 Å^3
• 极化表面积: 76.28 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: -0.31
• LOG S: -1.43
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4