N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 367084
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N5O2/c1-4-9-27-20-8-6-17(23-15-18-7-5-16(2)29-18)14-19(20)21(24-27)22(28)26-12-10-25(3)11-13-26/h5,7,17,23H,4,6,8-15H2,1-3H3
• InChIKey: PGLIRWHPULEZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8791559
• LogD (pH = 7.4): 0.9579861
• Log P: 1.9510076
• Molar Refractivity: 126.5524 cm^3
• Polarizability: 43.504066 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.71
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4