4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase ID: 478721
• Molecular Formular: C20H24ClN5
• Molecular Mass: 369.89106
• Monoisotopic Mass: 369.17202347
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCN(CC1)Cc1ccccn1)nn2C
• InChI: InChI=1S/C20H24ClN5/c1-24-19-8-4-7-17(21)20(19)18(23-24)15-26-11-5-10-25(12-13-26)14-16-6-2-3-9-22-16/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: CDMKYDODKFRSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}indazole
• Synonyms: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29545742
• LogD (pH = 7.4): 2.0251627
• Log P: 2.542249
• Molar Refractivity: 116.9634 cm^3
• Polarizability: 42.200333 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -1.27
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4