5-(cyclohexylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 660343
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-2-27-20-9-8-18(25-17-6-4-3-5-7-17)14-19(20)21(26-27)22(28)24-15-16-10-12-23-13-11-16/h10-13,17-18,25H,2-9,14-15H2,1H3,(H,24,28)
• InChIKey: VBWUORATLFOXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(cyclohexylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(cyclohexylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6533517
• LogD (pH = 7.4): 0.0911078
• Log P: 2.6794796
• Molar Refractivity: 122.3983 cm^3
• Polarizability: 42.440845 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -5.16
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5