5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 770674
• Molecular Formular: C26H26N6O2
• Molecular Mass: 454.52364
• Monoisotopic Mass: 454.2117241
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C26H26N6O2/c1-31(15-12-20-7-3-4-13-27-20)25(33)22-17-29-32(24(22)18-9-10-18)26-28-14-11-23(30-26)19-6-5-8-21(16-19)34-2/h3-8,11,13-14,16-18H,9-10,12,15H2,1-2H3
• InChIKey: RFOFJFAGDAFBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.71
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.57

JChem

• Molar Refractivity: 130.1052 cm^3
• Polarizability: 50.198624 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.392373
• LogD (pH = 7.4): 3.4357684
• Log P: 3.4363527