[(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase ID: 582137
• Molecular Formular: C14H19ClN4
• Molecular Mass: 278.78046
• Monoisotopic Mass: 278.12982431
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H19ClN4/c1-10-13(11(2)18-17-10)5-7-19(3)9-12-4-6-16-8-14(12)15/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)
• InChIKey: UERIIWNTOYBCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: [(3-chloropyridin-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• Synonyms: N-[(3-chloropyridin-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15902203
• LogD (pH = 7.4): 1.523743
• Log P: 1.9492646
• Molar Refractivity: 80.0448 cm^3
• Polarizability: 30.05057 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -2.32
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5