2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 652262
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CN1CCN(CCC1)C
• Canonical SMILES: OCCn1nc(nc1CN1CCCN(CC1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H26N6O/c1-23-7-4-8-24(10-9-23)14-18-21-19(22-25(18)11-12-26)16-13-20-17-6-3-2-5-15(16)17/h2-3,5-6,13,20,26H,4,7-12,14H2,1H3
• InChIKey: PXNCAEXTFNBSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{3-(1H-indol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2356615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7080393
• LogD (pH = 7.4): 0.015276406
• Log P: 1.4545135
• Molar Refractivity: 125.7106 cm^3
• Polarizability: 41.19669 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -1.98
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5