1-methyl-5-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 340643
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCCC1
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-14-7-11-22(12-8-14)15-5-6-17-16(13-15)18(20-21(17)2)19(24)23-9-3-4-10-23/h14-15H,3-13H2,1-2H3
• InChIKey: BGPTZGJMZHUNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-methyl-5-(4-methyl-1-piperidinyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9538902
• LogD (pH = 7.4): 0.7017704
• Log P: 2.1665072
• Molar Refractivity: 108.6028 cm^3
• Polarizability: 36.70439 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.95
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2