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

• ChemBase编号: 490611
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C16H26N8O/c1-3-23-10-14(9-18-23)8-17-16(25)12-24-15(19-20-21-24)11-22-6-4-13(2)5-7-22/h9-10,13H,3-8,11-12H2,1-2H3,(H,17,25)
• InChIKey: BXTKEEVPSBAJSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7344475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0409839
• LogD (pH = 7.4): -0.13276102
• Log P: -0.09148196
• 摩尔折射率: 119.163 cm^3
• 极化性: 35.857388 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: 8
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.37
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6