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

• ChemBase ID: 733489
• Molecular Formular: C21H28ClN5OS
• Molecular Mass: 433.99792
• Monoisotopic Mass: 433.17030922
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H28ClN5OS/c1-3-8-27-18-6-4-15(23-14-16-5-7-19(22)29-16)13-17(18)20(24-27)21(28)26-11-9-25(2)10-12-26/h3,5,7,15,23H,1,4,6,8-14H2,2H3
• InChIKey: DONZSNWBKYCTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)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-[(5-chlorothiophen-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[(5-chloro-2-thienyl)methyl]-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): -0.8983748
• LogD (pH = 7.4): 1.8056008
• Log P: 3.226041
• Molar Refractivity: 129.7565 cm^3
• Polarizability: 45.304417 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: 3.05
• LOG S: -4.36
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6