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

• ChemBase编号: 527837
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1sc(nn1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O2S2/c1-11-19-20-16(25-11)24-7-6-18-15(23)13-8-14(22)21(10-13)9-12-2-4-17-5-3-12/h2-5,13H,6-10H2,1H3,(H,18,23)
• InChIKey: VSIGUFHLJPLBRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.646504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41073993
• LogD (pH = 7.4): -0.30275336
• Log P: -0.30113372
• 摩尔折射率: 98.7114 cm^3
• 极化性: 37.276436 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.84
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7