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

• ChemBase ID: 627601
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C22H25N5O3/c1-29-13-5-11-23-21(28)17-14-25-27(20(17)15-8-9-15)22-24-12-10-18(26-22)16-6-3-4-7-19(16)30-2/h3-4,6-7,10,12,14-15H,5,8-9,11,13H2,1-2H3,(H,23,28)
• InChIKey: HNJFQZUHDHMCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4003687
• LogD (pH = 7.4): 2.4003751
• Log P: 2.4003756
• Molar Refractivity: 114.4845 cm^3
• Polarizability: 44.0413 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.59
• LOG S: -5.42
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7