3-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase ID: 638679
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1(nc(cc1C)C)CCN(Cc1sc(C#CCO)cc1)C
• Canonical SMILES: CN(CCn1nc(cc1C)C)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C16H21N3OS/c1-13-11-14(2)19(17-13)9-8-18(3)12-16-7-6-15(21-16)5-4-10-20/h6-7,11,20H,8-10,12H2,1-3H3
• InChIKey: YJZXAZQIAJHRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• Synonyms: 3-(5-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0095825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34873024
• LogD (pH = 7.4): 1.4256468
• Log P: 2.22697
• Molar Refractivity: 96.4561 cm^3
• Polarizability: 32.76183 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: 3.04
• LOG S: -3.0
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7