(3-{3-[3-(3-chloropyridin-2-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

• ChemBase ID: 627825
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: n1c(ccn1CCCN(C)C)c1cc(c2ncccc2Cl)ccc1
• Canonical SMILES: CN(CCCn1ccc(n1)c1cccc(c1)c1ncccc1Cl)C
• InChI: InChI=1S/C19H21ClN4/c1-23(2)11-5-12-24-13-9-18(22-24)15-6-3-7-16(14-15)19-17(20)8-4-10-21-19/h3-4,6-10,13-14H,5,11-12H2,1-2H3
• InChIKey: YTERBXLKMOKJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{3-[3-(3-chloropyridin-2-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{3-[3-(3-chloropyridin-2-yl)phenyl]pyrazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{3-[3-(3-chloro-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51563627
• LogD (pH = 7.4): 1.6936082
• Log P: 3.9322338
• Molar Refractivity: 110.0222 cm^3
• Polarizability: 40.75144 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: 3.96
• LOG S: -4.06
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6