N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 464017
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-12(2)22-23-13(11)3-4-17(26)24-8-5-14(16(25)10-24)21-18(27)15-9-19-6-7-20-15/h6-7,9,14,16,25H,3-5,8,10H2,1-2H3,(H,21,27)(H,22,23)/t14-,16-/m1/s1
• InChIKey: QALGDSZWJVEJDY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497893
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2687746
• LogD (pH = 7.4): -1.2685387
• Log P: -1.2685354
• Molar Refractivity: 98.9441 cm^3
• Polarizability: 37.222744 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.45
• LOG S: -2.84
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5