2-cyclopropyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase ID: 703043
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C2CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H25N5O/c1-15-4-6-16(7-5-15)20-13-26-27-21(20)18-3-2-10-28(14-18)23(29)19-11-24-22(25-12-19)17-8-9-17/h4-7,11-13,17-18H,2-3,8-10,14H2,1H3,(H,26,27)
• InChIKey: PVLWOLRAYIFQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• Synonyms: 2-cyclopropyl-5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0909605
• LogD (pH = 7.4): 3.0910327
• Log P: 3.0910337
• Molar Refractivity: 114.1238 cm^3
• Polarizability: 43.68986 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.86
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4