5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 865948
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCC1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H25N5O2S/c1-13-10-17(14(2)30-13)19-7-8-23-22(26-19)27-20(15-5-6-15)18(12-25-27)21(28)24-11-16-4-3-9-29-16/h7-8,10,12,15-16H,3-6,9,11H2,1-2H3,(H,24,28)
• InChIKey: LWLRLVSUCBXARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0358086
• LogD (pH = 7.4): 4.035815
• Log P: 4.0358152
• Molar Refractivity: 117.5855 cm^3
• Polarizability: 44.822834 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -6.79
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6