3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 523510
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccncc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33N5O/c1-2-15-29-22-8-7-20(26-14-11-19-9-12-25-13-10-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h2,9-10,12-13,20,26H,1,3-8,11,14-18H2
• InChIKey: XUSGFTJAVMRQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-4-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-azepanylcarbonyl)-N-[2-(4-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35640585
• LogD (pH = 7.4): 0.7790024
• Log P: 3.061923
• Molar Refractivity: 132.1929 cm^3
• Polarizability: 45.8885 Å^3
• Polar Surface Area: 63.05 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: 1.62
• LOG S: -5.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7