4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase编号: 694004
• 分子式: C21H19N5S
• 平均质量: 373.47406
• 单一同位素质量: 373.13611663
• SMILES: c12c(CN3CC(c4cc(ncc4)c4ccncc4)CC3)cccc2nsn1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C21H19N5S/c1-2-18(21-19(3-1)24-27-25-21)14-26-11-7-17(13-26)16-6-10-23-20(12-16)15-4-8-22-9-5-15/h1-6,8-10,12,17H,7,11,13-14H2
• InChIKey: QLBOCNGQWRTADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC传统名: 4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole
• 别名: 4-[1-(2,1,3-benzothiadiazol-4-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39782006
• LogD (pH = 7.4): 2.0974045
• Log P: 3.5605767
• 摩尔折射率: 107.6411 cm^3
• 极化性: 43.51323 Å^3
• 极化表面积: 54.8 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: 3.22
• LOG S: -3.66
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4