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

• ChemBase ID: 826405
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C23H27N5O3/c1-3-31-13-5-11-24-22(29)19-15-26-28(21(19)16-8-9-16)23-25-12-10-20(27-23)17-6-4-7-18(14-17)30-2/h4,6-7,10,12,14-16H,3,5,8-9,11,13H2,1-2H3,(H,24,29)
• InChIKey: DFZIMXGGMYULQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 2.68
• LOG S: -6.11

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.490715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7571766
• LogD (pH = 7.4): 2.757183
• Log P: 2.7571836
• Molar Refractivity: 119.2331 cm^3
• Polarizability: 45.878174 Å^3
• Polar Surface Area: 91.16 Å^2