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

• ChemBase编号: 376601
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c(snn1)CNC(=O)C(N1CCCC1)c1cnccc1)C(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H23N5OS/c1-12(2)15-14(24-21-20-15)11-19-17(23)16(22-8-3-4-9-22)13-6-5-7-18-10-13/h5-7,10,12,16H,3-4,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: NFUGQBQLUIRDMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1207883
• LogD (pH = 7.4): 1.9928544
• Log P: 2.029983
• 摩尔折射率: 95.0212 cm^3
• 极化性: 36.301353 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.75
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6