N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 683965
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N(C1CC1)(C(=O)CCCc1c[nH]nc1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H22N4O/c24-19(3-1-2-15-11-21-22-12-15)23(17-5-6-17)13-14-4-7-18-16(10-14)8-9-20-18/h4,7-12,17,20H,1-3,5-6,13H2,(H,21,22)
• InChIKey: YFAGYZMFXRIAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7333808
• LogD (pH = 7.4): 2.7335227
• Log P: 2.7335246
• Molar Refractivity: 94.7809 cm^3
• Polarizability: 37.15365 Å^3
• Polar Surface Area: 64.78 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: 2.04
• LOG S: -3.29
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 7