N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 682569
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ccncc2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-21-19(27)17-9-15(11-25(17)10-14-5-7-20-8-6-14)22-18(26)16-12-24(3)23-13(16)2/h5-8,12,15,17H,4,9-11H2,1-3H3,(H,21,27)(H,22,26)/t15-,17+/m1/s1
• InChIKey: BFVBSVIUIWJZFY-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: (4R)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-N-ethyl-1-(pyridin-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.571636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2447691
• LogD (pH = 7.4): -0.48240414
• Log P: -0.4560795
• Molar Refractivity: 113.8668 cm^3
• Polarizability: 38.95191 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -0.95
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6