4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 512784
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(nns1)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1snnc1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-12-15(22-19-18-12)16(21)17-8-10-20-9-7-14(11-20)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,17,21)
• InChIKey: OXZGVYCRDOCXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.49939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21636009
• LogD (pH = 7.4): 1.440154
• Log P: 1.8233281
• 摩尔折射率: 88.8334 cm^3
• 极化性: 33.243103 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5