[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 829112
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CC1COCCO1
• InChI: InChI=1S/C15H20ClN3O2/c1-18(8-11-10-20-6-7-21-11)9-13-15-12(16)4-3-5-14(15)19(2)17-13/h3-5,11H,6-10H2,1-2H3
• InChIKey: LNLCLLAGTGRZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(4-chloro-1-methylindazol-3-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14575318
• LogD (pH = 7.4): 1.6313599
• Log P: 1.8411882
• Molar Refractivity: 93.9026 cm^3
• Polarizability: 33.349007 Å^3
• Polar Surface Area: 39.52 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: 2.05
• LOG S: -2.2
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4