{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 833592
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: n1(ncc(c1)CN(Cc1cscc1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C18H22N4S/c1-15(2)22-13-18(9-20-22)12-21(11-17-5-7-23-14-17)10-16-4-3-6-19-8-16/h3-9,13-15H,10-12H2,1-2H3
• InChIKey: RQXJWOPQSGPGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6224318
• LogD (pH = 7.4): 2.9834526
• Log P: 3.1276014
• Molar Refractivity: 106.8456 cm^3
• Polarizability: 36.561375 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -1.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7