N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 393571
• Molecular Formular: C27H43N5O
• Molecular Mass: 453.66322
• Monoisotopic Mass: 453.34676102
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H43N5O/c1-2-15-32-24-12-11-22(20-23(24)25(29-32)26(33)30-16-7-3-8-17-30)28-21-27(13-5-6-14-27)31-18-9-4-10-19-31/h2,22,28H,1,3-21H2
• InChIKey: NUPIZZUFMJEFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-piperidinylcarbonyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2103794
• LogD (pH = 7.4): 1.1499871
• Log P: 3.9693737
• Molar Refractivity: 146.8451 cm^3
• Polarizability: 52.07623 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -5.43
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7