1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 635319
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1(c(c(cn1)C(=O)NCC(C)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H23N5O3/c1-13(2)10-24-21(28)16-11-25-27(20(16)14-3-4-14)22-23-8-7-17(26-22)15-5-6-18-19(9-15)30-12-29-18/h5-9,11,13-14H,3-4,10,12H2,1-2H3,(H,24,28)
• InChIKey: WQXLNJNKOGVPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4125924
• LogD (pH = 7.4): 3.4125988
• Log P: 3.4125993
• Molar Refractivity: 111.6235 cm^3
• Polarizability: 43.292297 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.84
• LOG S: -5.58
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5