6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 789529
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18-12-17(21-20(28)22-18)19(27)25-8-6-14(7-9-25)16-11-15(23-24-16)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,24)(H2,21,22,26,28)
• InChIKey: XOCGMYASGINPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.813903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.79518706
• LogD (pH = 7.4): 0.7796299
• Log P: 0.7958756
• Molar Refractivity: 104.6311 cm^3
• Polarizability: 38.868828 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 1.03
• LOG S: -2.85