N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 773303
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2n[nH]cc2)C1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc[nH]n1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-10-23(14-5-8-22(9-6-14)13(3)24)11-17(15)20-18(25)16-4-7-19-21-16/h4,7,12,14-15,17H,5-6,8-11H2,1-3H3,(H,19,21)(H,20,25)/t15-,17+/m1/s1
• InChIKey: LGCBHOBHKQUZQE-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.2225 cm^3
• Polarizability: 37.059143 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.438464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.018954
• LogD (pH = 7.4): -1.4143775
• Log P: -0.202672

供应商提供(Chembridge)

• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.85