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

• ChemBase ID: 827616
• Molecular Formular: C25H21N5O3
• Molecular Mass: 439.46594
• Monoisotopic Mass: 439.16443956
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1ccccc1
• InChI: InChI=1S/C25H21N5O3/c31-24(27-13-16-4-2-1-3-5-16)19-14-28-30(23(19)17-6-7-17)25-26-11-10-20(29-25)18-8-9-21-22(12-18)33-15-32-21/h1-5,8-12,14,17H,6-7,13,15H2,(H,27,31)
• InChIKey: QZQPCCKVCFOPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462174
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8927624
• LogD (pH = 7.4): 3.8927689
• Log P: 3.8927693
• Molar Refractivity: 122.4919 cm^3
• Polarizability: 47.354992 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: 3.36
• LOG S: -6.32
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6