4-(1H-pyrazol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]benzamide

• ChemBase ID: 505315
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCC(NC(=O)c2ccc(c3n[nH]cc3)cc2)CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(16-5-3-15(4-6-16)18-7-10-21-23-18)22-17-8-13-25(14-9-17)20(27)24-11-1-2-12-24/h3-7,10,17H,1-2,8-9,11-14H2,(H,21,23)(H,22,26)
• InChIKey: LRWWZWBPIHDTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.157977
• LogD (pH = 7.4): 1.1581244
• Log P: 1.1581264
• Molar Refractivity: 104.2181 cm^3
• Polarizability: 40.21682 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3