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

• ChemBase编号: 417024
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O2S/c1-21-15(18-19-20-21)25-7-6-17-14(24)12-8-13(23)22(10-12)9-11-2-4-16-5-3-11/h2-5,12H,6-10H2,1H3,(H,17,24)
• InChIKey: IJXQBRWPHMFCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92938244
• LogD (pH = 7.4): -0.82139826
• Log P: -0.8197786
• 摩尔折射率: 106.4161 cm^3
• 极化性: 35.438946 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -0.75
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 7