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

• ChemBase编号: 705979
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H28N8O/c1-16-7-9-27(10-8-16)14-20-24-25-26-29(20)15-21(30)22-11-18-12-23-28(13-18)19-6-4-3-5-17(19)2/h3-6,12-13,16H,7-11,14-15H2,1-2H3,(H,22,30)
• InChIKey: YFOQKBNINUWTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)-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-(2-methylphenyl)pyrazol-4-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-{[1-(2-methylphenyl)-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: 14.897139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7736322
• LogD (pH = 7.4): 1.6818115
• Log P: 1.7230899
• 摩尔折射率: 128.9139 cm^3
• 极化性: 44.246468 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: 2.5
• LOG S: -4.08
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7