5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 787802
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-27-19-6-5-17(25-15-22(29)9-3-2-4-10-22)13-18(19)20(26-27)21(28)24-14-16-7-11-23-12-8-16/h7-8,11-12,17,25,29H,2-6,9-10,13-15H2,1H3,(H,24,28)
• InChIKey: MDOYAKHRLGFRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013643
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7324777
• LogD (pH = 7.4): -0.56374013
• Log P: 1.5563384
• Molar Refractivity: 123.8316 cm^3
• Polarizability: 43.068283 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.57
• LOG S: -4.78
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6