N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 663433
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: s1c(nnc1C)SCCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H23N5OS2/c1-13-20-21-17(25-13)24-11-5-8-19-16(23)15(22-9-2-3-10-22)14-6-4-7-18-12-14/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H,19,23)
• InChIKey: FLVRUMPWFXPRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.562147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6197102
• LogD (pH = 7.4): 0.92444396
• Log P: 1.1779213
• 摩尔折射率: 103.5413 cm^3
• 极化性: 39.373432 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.62
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8