N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 623801
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)c2
• Canonical SMILES: CN(C(=O)c1ccn2c(c1)nnn2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H19N7O/c1-15(2,3)12-8-11(16-17-12)9-21(4)14(23)10-5-6-22-13(7-10)18-19-20-22/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: WVEZJHNPCLCMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9799275
• LogD (pH = 7.4): 1.9804827
• Log P: 1.9804899
• 摩尔折射率: 99.494 cm^3
• 极化性: 31.781399 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.87
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4