(3S,4S)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 385155
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-7-5-6-14(10-15)16-11-17(22-21-16)20(26)24-12-18(19(25)13-24)23-8-3-2-4-9-23/h5-7,10-11,18-19,25H,2-4,8-9,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
• InChIKey: UPOZCAIYUMNPFO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(1-piperidinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.350752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0150812
• LogD (pH = 7.4): 0.7487811
• Log P: 1.2885858
• Molar Refractivity: 103.5469 cm^3
• Polarizability: 40.704056 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.18
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4