{1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol

• ChemBase ID: 483269
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(CC1)CO)C(=O)N1CCCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H36N4O2/c1-16(2)14-26-20-6-5-18(24-11-7-17(15-27)8-12-24)13-19(20)21(23-26)22(28)25-9-3-4-10-25/h16-18,27H,3-15H2,1-2H3
• InChIKey: JVSHGHRGWIEDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-yl}methanol
• Synonyms: {1-[1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7946277
• LogD (pH = 7.4): 0.96213096
• Log P: 2.0520854
• Molar Refractivity: 124.1987 cm^3
• Polarizability: 42.852604 Å^3
• Polar Surface Area: 61.6 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: 1.1
• LOG S: -4.3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4