N-[1-({[2-(1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 534934
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H27N5O3/c1-33-23-9-5-3-7-20(23)10-11-24(31)28-21-16-27-30(17-21)18-25(32)26-13-15-29-14-12-19-6-2-4-8-22(19)29/h2-9,12,14,16-17H,10-11,13,15,18H2,1H3,(H,26,32)(H,28,31)
• InChIKey: VBARQKNNOWHFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[1-({[2-(indol-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-[1-(2-{[2-(1H-indol-1-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7789118
• LogD (pH = 7.4): 2.7789135
• Log P: 2.7789292
• Molar Refractivity: 138.4862 cm^3
• Polarizability: 49.338955 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.58
• LOG S: -6.37
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 9