2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 357294
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C15H22N6OS/c1-12(8-13-4-7-23-11-13)16-15(22)10-21-14(17-18-19-21)9-20-5-2-3-6-20/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,16,22)
• InChIKey: RDMPEBZOIHUUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.970826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018140221
• LogD (pH = 7.4): 0.8418316
• Log P: 0.8779405
• 摩尔折射率: 102.641 cm^3
• 极化性: 34.10342 Å^3
• 极化表面积: 75.94 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: 1.04
• LOG S: -1.78
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7