2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide

• ChemBase ID: 576227
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C16H25N7O/c1-12(2)22(4)10-15-19-20-21-23(15)11-16(24)18-13(3)8-14-6-5-7-17-9-14/h5-7,9,12-13H,8,10-11H2,1-4H3,(H,18,24)
• InChIKey: VDRTZVCEEKJYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[1-methyl-2-(3-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8981355
• LogD (pH = 7.4): 0.19275619
• Log P: 0.24741158
• Molar Refractivity: 105.0047 cm^3
• Polarizability: 35.250065 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.1
• LOG S: -1.24
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7