N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 316131
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OCC)cn(nc1)C(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cnn(c2)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-4-28-20-19(25-21(27)16-13-24-26(14-16)15(2)3)17-7-5-6-8-18(17)22(20)9-11-23-12-10-22/h5-8,13-15,19-20,23H,4,9-12H2,1-3H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: ZNFBVZMQHYABTM-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1736063
• LogD (pH = 7.4): -0.47353104
• Log P: 2.0455627
• Molar Refractivity: 121.2585 cm^3
• Polarizability: 42.340645 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.95
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5