N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 824320
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1c(N2CC(CNC(=O)C3(N4CCCC4)CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H31N5O2/c1-23-18(26)12-17(14-22-23)24-11-6-16(15-24)13-21-19(27)20(7-2-3-8-20)25-9-4-5-10-25/h12,14,16H,2-11,13,15H2,1H3,(H,21,27)
• InChIKey: AVGFKGKJJHDNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5574384
• LogD (pH = 7.4): -0.90640724
• Log P: 0.5700846
• Molar Refractivity: 106.9186 cm^3
• Polarizability: 40.229214 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.29
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5