(1S,3R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide

• ChemBase ID: 714978
• Molecular Formular: C15H22ClN5O2
• Molecular Mass: 339.82048
• Monoisotopic Mass: 339.14620265
• SMILES: n1c(n[nH]c1CCC(=O)N[C@H]1C[C@@H](C(=O)NC2CCC2)CC1)Cl
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C15H22ClN5O2/c16-15-19-12(20-21-15)6-7-13(22)17-11-5-4-9(8-11)14(23)18-10-2-1-3-10/h9-11H,1-8H2,(H,17,22)(H,18,23)(H,19,20,21)/t9-,11+/m0/s1
• InChIKey: CDMSWOZLXJXBII-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamido]-N-cyclobutylcyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-{[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]amino}-N-cyclobutylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76786983
• LogD (pH = 7.4): 0.7258841
• Log P: 0.76843446
• Molar Refractivity: 87.6552 cm^3
• Polarizability: 33.26992 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -2.92
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6