ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 844760
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H29N5O4/c1-3-35-25(33)18-7-6-14-30(16-18)24(32)20-15-28-31(23(20)17-10-11-17)26-27-13-12-21(29-26)19-8-4-5-9-22(19)34-2/h4-5,8-9,12-13,15,17-18H,3,6-7,10-11,14,16H2,1-2H3
• InChIKey: IIZRZWNLSOLTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3427808
• LogD (pH = 7.4): 3.3427875
• Log P: 3.3427875
• Molar Refractivity: 131.2179 cm^3
• Polarizability: 50.758614 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.97
• LOG S: -5.82
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 5