1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 390406
• Molecular Formular: C22H19N5O5
• Molecular Mass: 433.41676
• Monoisotopic Mass: 433.13861873
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)c1occc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H19N5O5/c1-26(8-9-28)21(29)15-12-24-27(20(15)18-3-2-10-30-18)22-23-7-6-16(25-22)14-4-5-17-19(11-14)32-13-31-17/h2-7,10-12,28H,8-9,13H2,1H3
• InChIKey: PWBZDHPPWJXRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)-N-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-(2-furyl)-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574231
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7060118
• LogD (pH = 7.4): 1.7060127
• Log P: 1.7060127
• Molar Refractivity: 114.1298 cm^3
• Polarizability: 45.185364 Å^3
• Polar Surface Area: 115.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.05
• LOG S: -3.96
• Polar Surface Area: 115.74 Å^2
• Rotatable Bonds: 6