N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 794470
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: C(=O)(N(Cc1ccncc1)C(CO)CC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccncc1)CO
• InChI: InChI=1S/C18H20N6O2/c1-2-14(12-25)24(11-13-7-9-19-10-8-13)18(26)16-6-4-3-5-15(16)17-20-22-23-21-17/h3-10,14,25H,2,11-12H2,1H3,(H,20,21,22,23)
• InChIKey: XDTUXBJBQVXVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0800405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.008412824
• LogD (pH = 7.4): -0.29650235
• Log P: 0.19067957
• Molar Refractivity: 109.9828 cm^3
• Polarizability: 37.031948 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -1.76
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 7