3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-[3-(propan-2-yl)-1,2,4-thiadiazol-5-yl]benzamide

• ChemBase编号: 511010
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1c(NC(=O)c2cc(CN3CC(NC(=O)C)CC3)ccc2)snc1C(C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)C(=O)Nc1snc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-12(2)17-21-19(27-23-17)22-18(26)15-6-4-5-14(9-15)10-24-8-7-16(11-24)20-13(3)25/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,20,25)(H,21,22,23,26)
• InChIKey: GJXLDXOGMLWAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.487392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71838796
• LogD (pH = 7.4): 2.3049335
• Log P: 2.5962772
• 摩尔折射率: 108.4152 cm^3
• 极化性: 40.2313 Å^3

Provided by Chembridge

• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.74