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

• ChemBase ID: 733781
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCC(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)6-8-20-18(25)14-11-22-24(16(14)12-26-3)19-21-9-7-15(23-19)17-5-4-10-27-17/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,20,25)
• InChIKey: NTDKTUPEOXGJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1055744
• LogD (pH = 7.4): 3.105575
• Log P: 3.105576
• Molar Refractivity: 106.526 cm^3
• Polarizability: 40.99598 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -5.54
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6