1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 321253
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1n[nH]c2c1cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O2/c24-13-9-22(8-12-7-18-11-19-12)5-6-23(10-13)17(25)16-14-3-1-2-4-15(14)20-21-16/h1-4,7,11,13,24H,5-6,8-10H2,(H,18,19)(H,20,21)
• InChIKey: ZACYCKFSQYCIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(1H-indazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1939335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9678394
• LogD (pH = 7.4): -0.162911
• Log P: -0.11558994
• Molar Refractivity: 93.6307 cm^3
• Polarizability: 36.361176 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.69
• LOG S: -1.55
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 3