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

• ChemBase ID: 639633
• Molecular Formular: C27H25N5O4
• Molecular Mass: 483.5185
• Monoisotopic Mass: 483.19065431
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(OC)ccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25N5O4/c1-34-20-4-2-3-17(13-20)9-11-28-26(33)21-15-30-32(25(21)18-5-6-18)27-29-12-10-22(31-27)19-7-8-23-24(14-19)36-16-35-23/h2-4,7-8,10,12-15,18H,5-6,9,11,16H2,1H3,(H,28,33)
• InChIKey: ZAJWBWBGEQDUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487331
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.023752
• LogD (pH = 7.4): 4.023759
• Log P: 4.0237594
• Molar Refractivity: 133.7101 cm^3
• Polarizability: 51.718533 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.4
• LOG S: -6.62
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7