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

• ChemBase ID: 340208
• Molecular Formular: C25H23N5O3S
• Molecular Mass: 473.54682
• Monoisotopic Mass: 473.15216062
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(OCO2)cc1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H23N5O3S/c1-14-9-18(15(2)34-14)20-7-8-26-25(29-20)30-23(17-4-5-17)19(12-28-30)24(31)27-11-16-3-6-21-22(10-16)33-13-32-21/h3,6-10,12,17H,4-5,11,13H2,1-2H3,(H,27,31)
• InChIKey: JNPGNSNBGCYSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.964926
• LogD (pH = 7.4): 4.9649324
• Log P: 4.964933
• Molar Refractivity: 129.7103 cm^3
• Polarizability: 49.55003 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: 3.89
• LOG S: -7.21
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6