1-{[3-(azepane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 561289
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCCCC1
• InChI: InChI=1S/C19H23N5O/c1-14-20-16-8-4-5-9-18(16)24(14)13-15-12-17(22-21-15)19(25)23-10-6-2-3-7-11-23/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,21,22)
• InChIKey: GDIDYSWVSZPCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(azepane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(azepane-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
• Synonyms: 1-{[3-(1-azepanylcarbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.498455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.880518
• LogD (pH = 7.4): 2.5087895
• Log P: 2.5336807
• Molar Refractivity: 97.7262 cm^3
• Polarizability: 37.729847 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.74
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3