2-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2-methylpropan-1-ol

• ChemBase ID: 828358
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC(CO)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC(CO)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-4-11-25-18-10-9-16(22-21(2,3)15-26)14-17(18)19(23-25)20(27)24-12-7-5-6-8-13-24/h4,16,22,26H,1,5-15H2,2-3H3
• InChIKey: LEBPTBTVVRDUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2-methylpropan-1-ol
• IUPAC Traditional name: 2-{[3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}-2-methylpropan-1-ol
• Synonyms: 2-{[1-allyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87010473
• LogD (pH = 7.4): 0.35314378
• Log P: 2.273511
• Molar Refractivity: 120.3315 cm^3
• Polarizability: 41.57481 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.63
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6