N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 369309
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c20-15-3-1-2-14(12-15)19(26)23-10-7-16(8-11-23)24-17(6-9-21-24)22-18(25)13-4-5-13/h1-3,6,9,12-13,16H,4-5,7-8,10-11H2,(H,22,25)
• InChIKey: XJPOPCDLUSPPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(3-chlorobenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(3-chlorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2197487
• LogD (pH = 7.4): 2.2198217
• Log P: 2.2198231
• Molar Refractivity: 111.6745 cm^3
• Polarizability: 37.787003 Å^3
• Polar Surface Area: 67.23 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: 1.3
• LOG S: -6.39
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4