2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase ID: 532914
• Molecular Formular: C15H22ClN3OS
• Molecular Mass: 327.87268
• Monoisotopic Mass: 327.11721102
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1cscc1)CO
• InChI: InChI=1S/C15H22ClN3OS/c1-4-13(9-20)19(7-12-5-6-21-10-12)8-14-11(2)17-18(3)15(14)16/h5-6,10,13,20H,4,7-9H2,1-3H3
• InChIKey: DGQDQQPRVJKVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC Traditional name: 2-{[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• Synonyms: 2-[[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8748024
• LogD (pH = 7.4): 2.3461576
• Log P: 2.5468385
• Molar Refractivity: 99.855 cm^3
• Polarizability: 34.019024 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.28
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7