N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 440036
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)CC(C(=O)NCc2nnc(s2)CC)C1)Cc1cnccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O2S/c1-2-13-19-20-14(24-13)8-18-16(23)12-6-15(22)21(10-12)9-11-4-3-5-17-7-11/h3-5,7,12H,2,6,8-10H2,1H3,(H,18,23)
• InChIKey: BTVKJCLSBUYVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.768306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72973704
• LogD (pH = 7.4): -0.6584722
• Log P: -0.65746087
• 摩尔折射率: 90.7535 cm^3
• 极化性: 34.19354 Å^3
• 极化表面积: 88.08 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: -1.13
• LOG S: -0.76
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6