N-cyclopentyl-5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 700905
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1(c(c(C(=O)NC2CCCC2)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H25N5O2/c1-30-20-9-5-4-8-17(20)19-12-13-24-23(27-19)28-21(15-10-11-15)18(14-25-28)22(29)26-16-6-2-3-7-16/h4-5,8-9,12-16H,2-3,6-7,10-11H2,1H3,(H,26,29)
• InChIKey: CXXBYIDTSNAIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7420864
• LogD (pH = 7.4): 3.7420928
• Log P: 3.7420933
• Molar Refractivity: 114.9888 cm^3
• Polarizability: 44.46018 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: 2.69
• LOG S: -6.3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5