N-(2,3-dihydro-1H-inden-2-yl)-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 843297
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H33N5O/c1-3-10-30-23-9-8-20(26-21-15-18-6-4-5-7-19(18)16-21)17-22(23)24(27-30)25(31)29-13-11-28(2)12-14-29/h3-7,20-21,26H,1,8-17H2,2H3
• InChIKey: AGIANANKQSPURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4641491
• LogD (pH = 7.4): 0.4877244
• Log P: 2.9314358
• Molar Refractivity: 136.6367 cm^3
• Polarizability: 47.51022 Å^3
• Polar Surface Area: 53.4 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -4.21
• Polar Surface Area: 53.4 Å^2