(2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine

• ChemBase ID: 549438
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nn(c2c1c(Cl)ccc2)C)CC1CCCO1)C
• InChI: InChI=1S/C18H27ClN4O/c1-21(2)9-10-23(12-14-6-5-11-24-14)13-16-18-15(19)7-4-8-17(18)22(3)20-16/h4,7-8,14H,5-6,9-13H2,1-3H3
• InChIKey: MALZCVSSFWTJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[(4-chloro-1-methylindazol-3-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7869473
• LogD (pH = 7.4): 0.7609846
• Log P: 2.4841306
• Molar Refractivity: 110.3882 cm^3
• Polarizability: 39.711174 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.12
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7