N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide

• ChemBase编号: 445172
• 分子式: C17H22N8O2S
• 平均质量: 402.47398
• 单一同位素质量: 402.15864298
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22N8O2S/c1-23(10-13-9-14(19-18-13)15-3-2-8-28-15)17(26)12-25-16(20-21-22-25)11-24-4-6-27-7-5-24/h2-3,8-9H,4-7,10-12H2,1H3,(H,18,19)
• InChIKey: MAOGPHLXTOQNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}acetamide
• 别名: N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.684351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.011073277
• LogD (pH = 7.4): 0.025855286
• Log P: 0.026049258
• 摩尔折射率: 118.0106 cm^3
• 极化性: 40.73302 Å^3
• 极化表面积: 105.06 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: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.55
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 7