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

• ChemBase ID: 568272
• Molecular Formular: C23H30ClN5O
• Molecular Mass: 427.9702
• Monoisotopic Mass: 427.21388829
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(Cl)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H30ClN5O/c1-3-10-29-21-9-8-18(25-16-17-6-4-5-7-20(17)24)15-19(21)22(26-29)23(30)28-13-11-27(2)12-14-28/h3-7,18,25H,1,8-16H2,2H3
• InChIKey: FNWAGYSOJYOVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(2-chlorobenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96510744
• LogD (pH = 7.4): 1.7491229
• Log P: 3.1471639
• Molar Refractivity: 133.7067 cm^3
• Polarizability: 46.572723 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.13
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6