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

• ChemBase编号: 822060
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(cnn1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCSc1nncn1C
• InChI: InChI=1S/C16H20N6O2S/c1-21-11-19-20-16(21)25-7-6-18-15(24)13-8-14(23)22(10-13)9-12-2-4-17-5-3-12/h2-5,11,13H,6-10H2,1H3,(H,18,24)
• InChIKey: TZXFATGVHJDGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.971352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1642288
• LogD (pH = 7.4): -1.0561115
• Log P: -1.0544901
• 摩尔折射率: 97.0072 cm^3
• 极化性: 36.2676 Å^3
• 极化表面积: 93.01 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: -1.1
• LOG S: -0.9
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7