N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 697149
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H21N7OS/c1-21-15(18-19-20-21)24-10-7-17-14(23)13(22-8-2-3-9-22)12-5-4-6-16-11-12/h4-6,11,13H,2-3,7-10H2,1H3,(H,17,23)
• InChIKey: WPPPDZITCWTFLA-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}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.703934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.947346
• LogD (pH = 7.4): 0.3297734
• Log P: 0.44340914
• 摩尔折射率: 106.5346 cm^3
• 极化性: 35.694435 Å^3
• 极化表面积: 88.83 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: 0.43
• LOG S: -0.8
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7