N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 765319
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)Cn2ncnc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cn1cncn1
• InChI: InChI=1S/C19H23N5O2/c1-13-2-4-14(5-3-13)16-8-23(18(25)10-24-12-20-11-21-24)9-17(16)22-19(26)15-6-7-15/h2-5,11-12,15-17H,6-10H2,1H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: GCOSGYOZOFSNHZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7091841
• LogD (pH = 7.4): 0.7093863
• Log P: 0.70938885
• Molar Refractivity: 108.7477 cm^3
• Polarizability: 37.007458 Å^3
• Polar Surface Area: 80.12 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: 0.7
• LOG S: -2.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5