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

• ChemBase编号: 748113
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C17H24N6O/c24-17(18-10-6-9-15-7-2-1-3-8-15)14-23-16(19-20-21-23)13-22-11-4-5-12-22/h1-3,7-8H,4-6,9-14H2,(H,18,24)
• InChIKey: HKPKJGIFQQSZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.285316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22941135
• LogD (pH = 7.4): 1.0893834
• Log P: 1.1254921
• 摩尔折射率: 105.7174 cm^3
• 极化性: 35.411304 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8