[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase ID: 827890
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(Cn2nccc2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C20H26N4OS/c1-14(20-15(2)26-16(3)22-20)23(4)12-17-7-8-19(25-5)18(11-17)13-24-10-6-9-21-24/h6-11,14H,12-13H2,1-5H3
• InChIKey: KPXPTEMAOIJCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC Traditional name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• Synonyms: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.978997
• LogD (pH = 7.4): 3.486699
• Log P: 3.7117321
• Molar Refractivity: 117.8696 cm^3
• Polarizability: 40.78155 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.47
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7