N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 640325
• Molecular Formular: C24H25N5O4S
• Molecular Mass: 479.5514
• Monoisotopic Mass: 479.16272531
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H25N5O4S/c1-28(14-16-7-8-20(32-3)21(12-16)33-4)23(30)17-13-26-29(19(17)15-31-2)24-25-10-9-18(27-24)22-6-5-11-34-22/h5-13H,14-15H2,1-4H3
• InChIKey: UVRZJNFUTYOIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-(3,4-dimethoxybenzyl)-5-(methoxymethyl)-N-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.127463
• LogD (pH = 7.4): 3.1274645
• Log P: 3.1274645
• Molar Refractivity: 130.5395 cm^3
• Polarizability: 50.110302 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.73
• LOG S: -4.46
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 6