3-(azepane-1-carbonyl)-1-propyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 484373
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ncccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccn1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H33N5O/c1-2-13-28-21-11-10-18(25-17-19-9-5-6-12-24-19)16-20(21)22(26-28)23(29)27-14-7-3-4-8-15-27/h5-6,9,12,18,25H,2-4,7-8,10-11,13-17H2,1H3
• InChIKey: NKNQGFIVKKQCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-propyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-propyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-propyl-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37096384
• LogD (pH = 7.4): 2.0941606
• Log P: 3.0028143
• Molar Refractivity: 127.0256 cm^3
• Polarizability: 44.283535 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -5.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4