N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 761106
• Molecular Formular: C14H25N5O3S
• Molecular Mass: 343.445
• Monoisotopic Mass: 343.16781069
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)CCCn1ncnc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C14H25N5O3S/c1-11(2)12-7-18(8-13(12)17-23(3,21)22)14(20)5-4-6-19-10-15-9-16-19/h9-13,17H,4-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CLYNUIPNNHQQNT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9655823
• LogD (pH = 7.4): -0.9657176
• Log P: -0.9653322
• Molar Refractivity: 98.4173 cm^3
• Polarizability: 34.239197 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.57
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6