N-(2-methoxyethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 827517
• Molecular Formular: C23H29N5O4
• Molecular Mass: 439.50746
• Monoisotopic Mass: 439.22195443
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1COC)c1nccc(n1)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C23H29N5O4/c1-16(2)27(12-13-30-3)22(29)18-14-25-28(20(18)15-31-4)23-24-11-10-19(26-23)17-8-6-7-9-21(17)32-5/h6-11,14,16H,12-13,15H2,1-5H3
• InChIKey: ZHQDPENRWXCEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-N-(2-methoxyethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-isopropyl-N-(2-methoxyethyl)-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5099206
• LogD (pH = 7.4): 2.509922
• Log P: 2.5099223
• Molar Refractivity: 122.7847 cm^3
• Polarizability: 47.381687 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.64
• LOG S: -3.02
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 6