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

• ChemBase ID: 594656
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-2-28-21-9-8-19(25-15-17-6-4-3-5-7-17)14-20(21)22(27-28)23(29)26-16-18-10-12-24-13-11-18/h3-7,10-13,19,25H,2,8-9,14-16H2,1H3,(H,26,29)
• InChIKey: FVGMDPRSJZGYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66958684
• LogD (pH = 7.4): 0.57508194
• Log P: 2.6046822
• Molar Refractivity: 125.9967 cm^3
• Polarizability: 43.555496 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: 2.58
• LOG S: -5.22
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6