4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 592667
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(c(nns1)CC)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCc1nnsc1C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C14H24N4OS/c1-4-12-13(20-17-16-12)14(19)15-7-11-5-6-18(9-11)8-10(2)3/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: TWHLLESMHUBJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-[(1-isobutylpyrrolidin-3-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.540177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5026382
• LogD (pH = 7.4): -0.40480465
• Log P: 1.6207211
• 摩尔折射率: 82.6471 cm^3
• 极化性: 31.106564 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6