4-(1H-pyrazol-1-yl)-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase ID: 840423
• Molecular Formular: C20H15N7S
• Molecular Mass: 385.445
• Monoisotopic Mass: 385.11096452
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2cc(n3nccc3)ncn2)ccc1
• Canonical SMILES: c1csc(n1)Cn1ccc(n1)c1cccc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C20H15N7S/c1-3-15(17-5-9-26(25-17)13-20-21-7-10-28-20)11-16(4-1)18-12-19(23-14-22-18)27-8-2-6-24-27/h1-12,14H,13H2
• InChIKey: UGPMZTALUSJCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC Traditional name: 4-(pyrazol-1-yl)-6-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• Synonyms: 4-(1H-pyrazol-1-yl)-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6723137
• LogD (pH = 7.4): 3.680352
• Log P: 3.6804552
• Molar Refractivity: 118.9773 cm^3
• Polarizability: 42.787964 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -4.65
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5