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

• ChemBase ID: 748687
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CCCn2nccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCn1cccn1
• InChI: InChI=1S/C19H24N4O2/c20-19(25)17-5-1-4-15(13-17)12-16-7-11-22(14-16)18(24)6-2-9-23-10-3-8-21-23/h1,3-5,8,10,13,16H,2,6-7,9,11-12,14H2,(H2,20,25)
• InChIKey: VXIAFECHIPCVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.71
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.2

JChem

• Molar Refractivity: 107.903 cm^3
• Polarizability: 36.619213 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2448188
• LogD (pH = 7.4): 1.2449542
• Log P: 1.2449559