5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 451666
• Molecular Formular: C27H25N5O2
• Molecular Mass: 451.5197
• Monoisotopic Mass: 451.20082507
• SMILES: n1(c(c(C(=O)NC2Cc3c(C2)cccc3)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H25N5O2/c1-34-24-9-5-4-8-21(24)23-12-13-28-27(31-23)32-25(17-10-11-17)22(16-29-32)26(33)30-20-14-18-6-2-3-7-19(18)15-20/h2-9,12-13,16-17,20H,10-11,14-15H2,1H3,(H,30,33)
• InChIKey: VIFLDIMIDWRVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5001745
• LogD (pH = 7.4): 4.500181
• Log P: 4.500181
• Molar Refractivity: 130.923 cm^3
• Polarizability: 50.37519 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: 3.2
• LOG S: -7.42
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5