N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 666909
• 分子式: C16H26N8OS
• 平均质量: 378.49564
• 单一同位素质量: 378.19502849
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C16H26N8OS/c1-12-4-6-23(7-5-12)10-14-19-20-21-24(14)11-15(25)17-8-13-9-18-16(26-3)22(13)2/h9,12H,4-8,10-11H2,1-3H3,(H,17,25)
• InChIKey: RGRROVGBVYSRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.29184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58266646
• LogD (pH = 7.4): 0.41888446
• Log P: 0.46152434
• 摩尔折射率: 115.4722 cm^3
• 极化性: 38.933884 Å^3
• 极化表面积: 93.76 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: 0.66
• LOG S: -2.52
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7