N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 452472
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-4-28-14-8-13-23-18-11-12-20-19(15-18)21(24-26(20)3)22(27)25(2)16-17-9-6-5-7-10-17/h5-7,9-10,18,23H,4,8,11-16H2,1-3H3
• InChIKey: BJRMZLCRAKDJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-5-[(3-ethoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -4.5

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86266446
• LogD (pH = 7.4): 0.07446722
• Log P: 2.3345418
• Molar Refractivity: 124.3466 cm^3
• Polarizability: 42.91997 Å^3
• Polar Surface Area: 59.39 Å^2