N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 833043
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2cnc3c2cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20(13-26-14-22-17-3-1-2-4-18(17)26)25-11-8-16(9-12-25)27-19(7-10-23-27)24-21(29)15-5-6-15/h1-4,7,10,14-16H,5-6,8-9,11-13H2,(H,24,29)
• InChIKey: UUHDWIGVOLMTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67065454
• LogD (pH = 7.4): 0.9406982
• Log P: 0.94611305
• Molar Refractivity: 119.5053 cm^3
• Polarizability: 42.25339 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -5.55
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5