2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 459598
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCCn1nc(c(c1C)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N8O2/c1-13-14(2)20-24(15(13)3)6-4-5-18-17(26)12-25-16(19-21-22-25)11-23-7-9-27-10-8-23/h4-12H2,1-3H3,(H,18,26)
• InChIKey: OESYFECPCGEPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(trimethylpyrazol-1-yl)propyl]acetamide
• 别名: 2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.068438
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.84028494
• LogD (pH = 7.4): -0.822841
• Log P: -0.8226152
• 摩尔折射率: 125.9225 cm^3
• 极化性: 38.269257 Å^3
• 极化表面积: 102.99 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: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.23
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8