N-[(4-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 522553
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-10-7-16(22-14-15-5-8-17(27-2)9-6-15)13-18(19)20(23-24)21(26)25-11-3-4-12-25/h5-6,8-9,16,22H,3-4,7,10-14H2,1-2H3
• InChIKey: HTOVOZQVAPKYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(4-methoxybenzyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9360442
• LogD (pH = 7.4): 0.2672917
• Log P: 2.2128758
• Molar Refractivity: 117.6933 cm^3
• Polarizability: 40.3348 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.39
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4