3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 772723
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1)Cl
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H22ClN5O/c19-18-22-16(23-24-18)7-8-17(25)21-15-6-5-14(15)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13-15,20H,5-10H2,(H,21,25)(H,22,23,24)/t14-,15+/m1/s1
• InChIKey: URTJOAWQDBZJRJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.9925885
• LogD (pH = 7.4): 0.23589277
• Log P: 1.0213984
• Molar Refractivity: 98.4242 cm^3
• Polarizability: 37.414276 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.330509
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.5
• LOG S: -3.1
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4