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

• ChemBase ID: 398895
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-9-8-16(22-14-15-6-5-7-17(12-15)27-2)13-18(19)20(23-24)21(26)25-10-3-4-11-25/h5-7,12,16,22H,3-4,8-11,13-14H2,1-2H3
• InChIKey: AVIFATQCHHVFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(3-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): -0.92274165
• LogD (pH = 7.4): 0.3284299
• Log P: 2.2128758
• Molar Refractivity: 117.6933 cm^3
• Polarizability: 40.33483 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: -4.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4