N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 488561
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c24-18(16-4-2-15(3-5-16)17-6-10-20-12-17)21-13-19(7-8-19)14-23-11-1-9-22-23/h1-5,9,11,17,20H,6-8,10,12-14H2,(H,21,24)
• InChIKey: HOYLEBZOXZDIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(pyrrolidin-3-yl)benzamide
• Synonyms: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6557099
• LogD (pH = 7.4): -1.4709435
• Log P: 1.583502
• Molar Refractivity: 105.591 cm^3
• Polarizability: 36.1245 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.36
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6