5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 365101
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(c3cc(ncc3)C)CCC1)c2
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6O/c1-13-11-15(5-6-19-13)23-7-2-8-24(10-9-23)18(25)14-3-4-16-17(12-14)21-22-20-16/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22)
• InChIKey: KWXOCDBKQLLBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13759744
• LogD (pH = 7.4): -0.0031489015
• Log P: 0.19763893
• Molar Refractivity: 96.7785 cm^3
• Polarizability: 36.677826 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.61
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2