5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 593404
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C23H34N4O2/c1-16(2)15-27-21-10-9-18(14-20(21)22(25-27)23(28)26(3)4)24-12-11-17-7-6-8-19(13-17)29-5/h6-8,13,16,18,24H,9-12,14-15H2,1-5H3
• InChIKey: HYFFWBXBAPZQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-isobutyl-5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13329701
• LogD (pH = 7.4): 0.9842857
• Log P: 3.3400428
• Molar Refractivity: 128.6515 cm^3
• Polarizability: 44.670387 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.72
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6