1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}-4-ethyl-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 817237
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)ccc1
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-7-18-15(4)23-26(22(18)28)17-10-8-9-16(11-17)21(27)25-12-19(14(2)3)20(13-25)24(5)6/h8-11,14,19-20,28H,7,12-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: MCTMSUGZWLIHHM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}-4-ethyl-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-{3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]phenyl}-4-ethyl-5-methylpyrazol-3-ol
• Synonyms: 1-(3-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7915435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49313775
• LogD (pH = 7.4): 2.1184034
• Log P: 2.4318078
• Molar Refractivity: 112.9111 cm^3
• Polarizability: 43.58202 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.34
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5