N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 492292
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H38N4O2/c1-2-14-31-24-11-10-22(19-23(24)25(29-31)26(32)30-15-6-7-16-30)28-20-27(12-17-33-18-13-27)21-8-4-3-5-9-21/h3-5,8-9,22,28H,2,6-7,10-20H2,1H3
• InChIKey: DQIRGZNOBIEWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24116899
• LogD (pH = 7.4): 0.9604301
• Log P: 3.458996
• Molar Refractivity: 143.6767 cm^3
• Polarizability: 50.59446 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -5.61
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5