5-(1H-indol-1-ylmethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 615678
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c1-13(9-16-10-14(2)22-23-16)21-20(27)18-11-17(24-25-18)12-26-8-7-15-5-3-4-6-19(15)26/h3-8,10-11,13H,9,12H2,1-2H3,(H,21,27)(H,22,23)(H,24,25)
• InChIKey: ZDGDZFWTGFLYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680889
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.259465
• LogD (pH = 7.4): 2.2394419
• Log P: 2.261072
• Molar Refractivity: 105.875 cm^3
• Polarizability: 40.220333 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.38
• LOG S: -3.02
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 6