[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 745640
• Molecular Formular: C15H18ClN5
• Molecular Mass: 303.78992
• Monoisotopic Mass: 303.12507328
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H18ClN5/c1-10-7-17-14(18-10)9-20(2)8-12-15-11(16)5-4-6-13(15)21(3)19-12/h4-7H,8-9H2,1-3H3,(H,17,18)
• InChIKey: VMTGZJJHBUDJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• Synonyms: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0742638
• LogD (pH = 7.4): 1.8303412
• Log P: 1.8574368
• Molar Refractivity: 95.6003 cm^3
• Polarizability: 33.498657 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.52
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4