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

• ChemBase ID: 715558
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CC(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H25N5O3/c1-14(2)7-9-24-22(29)17-12-26-28(21(17)15-3-4-15)23-25-10-8-18(27-23)16-5-6-19-20(11-16)31-13-30-19/h5-6,8,10-12,14-15H,3-4,7,9,13H2,1-2H3,(H,24,29)
• InChIKey: FKGQKVRSDUYRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7792072
• LogD (pH = 7.4): 3.779214
• Log P: 3.7792141
• Molar Refractivity: 116.3015 cm^3
• Polarizability: 45.13206 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.37
• LOG S: -6.09
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6