N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 544932
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1nc([nH]n1)C)C1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1n[nH]c(n1)C)C1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-3-6-14-11-23(15-7-4-5-8-15)12-16(14)20-18(24)10-9-17-19-13(2)21-22-17/h14-16H,3-12H2,1-2H3,(H,20,24)(H,19,21,22)/t14-,16-/m0/s1
• InChIKey: SLGAXRGVYZQPDI-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[(3R*,4S*)-1-cyclopentyl-4-propyl-3-pyrrolidinyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3688065
• LogD (pH = 7.4): -0.08566905
• Log P: 1.1901575
• Molar Refractivity: 96.2141 cm^3
• Polarizability: 36.91881 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.19
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7