5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 726966
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC1=CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCC1=CCCCC1)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C23H31N5O/c1-28-21-8-7-19(25-14-11-17-5-3-2-4-6-17)15-20(21)22(27-28)23(29)26-16-18-9-12-24-13-10-18/h5,9-10,12-13,19,25H,2-4,6-8,11,14-16H2,1H3,(H,26,29)
• InChIKey: CJAYIHIPWIEORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71937007
• LogD (pH = 7.4): 0.2225273
• Log P: 2.5987198
• Molar Refractivity: 127.9085 cm^3
• Polarizability: 44.041576 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -5.6
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7