5-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase ID: 709372
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(n[nH]c2c1cc(cc2)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N6/c1-14-4-5-16-15(12-14)17(22-21-16)13-23-8-3-9-24(11-10-23)18-19-6-2-7-20-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,21,22)
• InChIKey: ZIYXCTGPWRAAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 5-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• Synonyms: 5-methyl-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.972018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3231616
• LogD (pH = 7.4): 1.9889251
• Log P: 2.3860729
• Molar Refractivity: 97.1591 cm^3
• Polarizability: 37.208103 Å^3
• Polar Surface Area: 60.94 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: 2.14
• LOG S: -4.28
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3