5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 600545
• Molecular Formular: C25H33N5O2S
• Molecular Mass: 467.62682
• Monoisotopic Mass: 467.23549632
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CCCC(O)(C)C
• InChI: InChI=1S/C25H33N5O2S/c1-15(7-6-11-25(4,5)32)28-23(31)20-14-27-30(22(20)18-8-9-18)24-26-12-10-21(29-24)19-13-16(2)33-17(19)3/h10,12-15,18,32H,6-9,11H2,1-5H3,(H,28,31)
• InChIKey: UAEMAJWIBOEZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(5-hydroxy-1,5-dimethylhexyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.062735
• LogD (pH = 7.4): 5.0627418
• Log P: 5.062742
• Molar Refractivity: 133.2099 cm^3
• Polarizability: 50.9941 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.5
• LOG S: -7.99
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 9