N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 525040
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(NC(=O)N2C(c3nc(n[nH]3)C)CCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-11-10-18-24(13-6-3-4-7-13)16(11)20-17(25)23-9-5-8-14(23)15-19-12(2)21-22-15/h10,13-14H,3-9H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: JOPNFGBAAYZUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2154276
• LogD (pH = 7.4): 2.1696963
• Log P: 2.216148
• Molar Refractivity: 107.714 cm^3
• Polarizability: 35.43732 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.39
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3