5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 390895
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H29N5O/c1-2-30-23-8-7-20(28-21-13-18-5-3-4-6-19(18)14-21)15-22(23)24(29-30)25(31)27-16-17-9-11-26-12-10-17/h3-6,9-12,20-21,28H,2,7-8,13-16H2,1H3,(H,27,31)
• InChIKey: IMOAOJSLZYFKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(2,3-dihydro-1H-inden-2-ylamino)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.992999
• Molar Refractivity: 133.7315 cm^3
• Polarizability: 46.355564 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.223242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32500127
• LogD (pH = 7.4): 0.6178409

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -5.8
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2