N-[1-(1H-imidazol-1-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 564486
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cn1cncc1
• InChI: InChI=1S/C20H22N6O/c1-2-16(12-25-10-8-21-14-25)22-20(27)18-11-17(23-24-18)13-26-9-7-15-5-3-4-6-19(15)26/h3-11,14,16H,2,12-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: DAFATCLAEJXTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0190246
• LogD (pH = 7.4): 2.4652884
• Log P: 2.45458
• Molar Refractivity: 104.7051 cm^3
• Polarizability: 40.30817 Å^3
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.88
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 7