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

• ChemBase ID: 507684
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cnccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-27-20-7-6-18(24-13-16-5-4-9-23-12-16)11-19(20)21(25-27)22(28)26(2)14-17-8-10-29-15-17/h4-5,8-10,12,15,18,24H,3,6-7,11,13-14H2,1-2H3
• InChIKey: NJDBLDVQVIKPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0936556
• LogD (pH = 7.4): 0.34201977
• Log P: 1.9686038
• Molar Refractivity: 123.4068 cm^3
• Polarizability: 42.265854 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -3.56
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6