3-cyclopropyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 516898
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2[nH]nc(c2)C2CC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-27-19-18(23-20(26)17-12-16(24-25-17)13-6-7-13)14-4-2-3-5-15(14)21(19)8-10-22-11-9-21/h2-5,12-13,18-19,22H,6-11H2,1H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1
• InChIKey: HIRNVZRGJZBVLU-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.530436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5956236
• LogD (pH = 7.4): -0.88603
• Log P: 0.87993526
• Molar Refractivity: 103.9947 cm^3
• Polarizability: 39.775013 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.85
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4