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

• ChemBase ID: 632467
• Molecular Formular: C28H45N5O
• Molecular Mass: 467.6898
• Monoisotopic Mass: 467.36241109
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H45N5O/c1-2-16-33-25-13-12-23(29-22-28(14-6-7-15-28)32-19-10-5-11-20-32)21-24(25)26(30-33)27(34)31-17-8-3-4-9-18-31/h2,23,29H,1,3-22H2
• InChIKey: BWYHTXUSJVVNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-azepanylcarbonyl)-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): -0.76581067
• LogD (pH = 7.4): 1.5945559
• Log P: 4.4139423
• Molar Refractivity: 151.4461 cm^3
• Polarizability: 53.919434 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: 4.25
• LOG S: -5.49
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7