N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 786225
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCC(n1nccc1NC(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-3-14(2)23-18(11-12-21-23)22-19(24)10-6-7-15-13-20-17-9-5-4-8-16(15)17/h4-5,8-9,11-14,20H,3,6-7,10H2,1-2H3,(H,22,24)
• InChIKey: YOWAWBIOPRVOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-[2-(sec-butyl)pyrazol-3-yl]butanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-4-(1H-indol-3-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8461766
• LogD (pH = 7.4): 3.8462505
• Log P: 3.8462517
• Molar Refractivity: 107.7795 cm^3
• Polarizability: 37.801235 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -4.57
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7