N-[3-(1H-indazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 387992
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CC1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-23-21(28)19(25)14-20(27)22-9-5-11-26-18-7-4-3-6-17(18)15-24-26/h3-4,6-8,15,19H,5,9-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: AMBMLEJDEVDEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15461381
• LogD (pH = 7.4): 0.8699127
• Log P: 0.9267117
• Molar Refractivity: 121.3745 cm^3
• Polarizability: 43.39598 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -2.69
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8