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

• ChemBase ID: 348578
• Molecular Formular: C26H27N5O3S
• Molecular Mass: 489.58928
• Monoisotopic Mass: 489.18346075
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(cc(c1)OC)OC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COc1cc(CNC(=O)c2cnn(c2C2CC2)c2nccc(n2)c2cc(sc2C)C)cc(c1)OC
• InChI: InChI=1S/C26H27N5O3S/c1-15-9-21(16(2)35-15)23-7-8-27-26(30-23)31-24(18-5-6-18)22(14-29-31)25(32)28-13-17-10-19(33-3)12-20(11-17)34-4/h7-12,14,18H,5-6,13H2,1-4H3,(H,28,32)
• InChIKey: HHRJGMVVOXUTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.02635
• LogD (pH = 7.4): 5.026356
• Log P: 5.0263567
• Molar Refractivity: 136.8698 cm^3
• Polarizability: 52.114544 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.33
• LOG S: -7.67
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6