N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 541735
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCN1CCC(CC1)c1ccccc1)CC2)C
• InChI: InChI=1S/C23H33N5O/c1-24-23(29)22-20-16-19(8-9-21(20)27(2)26-22)25-12-15-28-13-10-18(11-14-28)17-6-4-3-5-7-17/h3-7,18-19,25H,8-16H2,1-2H3,(H,24,29)
• InChIKey: YBFQBEHKVVUIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-5-{[2-(4-phenylpiperidin-1-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N,1-dimethyl-5-{[2-(4-phenyl-1-piperidinyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8891854
• LogD (pH = 7.4): 0.26208302
• Log P: 2.3064342
• Molar Refractivity: 128.9845 cm^3
• Polarizability: 44.794895 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.36
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6