[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)(4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine

• ChemBase ID: 749750
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(c2c(n[nH]1)CCCC2)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C16H25N5/c1-12(2)21(11-16-17-8-9-20(16)3)10-15-13-6-4-5-7-14(13)18-19-15/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,19)
• InChIKey: JIBYWZNDIGBQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)(4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: isopropyl[(1-methylimidazol-2-yl)methyl](4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)amine
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(4,5,6,7-tetrahydro-2H-indazol-3-ylmethyl)-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.676696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2265605
• LogD (pH = 7.4): 2.0929928
• Log P: 2.1412265
• Molar Refractivity: 86.1825 cm^3
• Polarizability: 32.513165 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4