N-[3-(1H-indazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 500444
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c27-21(20(25-12-3-4-13-25)18-8-5-10-22-15-18)23-11-6-14-26-19-9-2-1-7-17(19)16-24-26/h1-2,5,7-10,15-16,20H,3-4,6,11-14H2,(H,23,27)
• InChIKey: JQGLNGFWRQLUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27978328
• LogD (pH = 7.4): 1.2643821
• Log P: 1.5178592
• Molar Refractivity: 116.7191 cm^3
• Polarizability: 41.927902 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7