(butan-2-yl)[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 709479
• Molecular Formular: C15H21ClN4
• Molecular Mass: 292.80704
• Monoisotopic Mass: 292.14547437
• SMILES: c1(nn(cc1Cl)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nn(cc1Cl)C)Cc1ccncc1)C
• InChI: InChI=1S/C15H21ClN4/c1-4-12(2)20(9-13-5-7-17-8-6-13)11-15-14(16)10-19(3)18-15/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: JEFQNDVQRQZWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-chloro-1-methylpyrazol-3-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• Synonyms: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8599771
• LogD (pH = 7.4): 2.7873523
• Log P: 2.8307252
• Molar Refractivity: 93.9338 cm^3
• Polarizability: 32.059723 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -1.3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6