3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 767127
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)c2cc([nH]n2)N)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H23N5O2/c1-21(2)15-10-22(17(23)14-8-16(18)20-19-14)9-13(15)11-4-6-12(24-3)7-5-11/h4-8,13,15H,9-10H2,1-3H3,(H3,18,19,20)/t13-,15+/m0/s1
• InChIKey: PBNCMNPKVQYVEF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.660632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2335176
• LogD (pH = 7.4): -0.48286036
• Log P: 0.64394027
• Molar Refractivity: 93.7592 cm^3
• Polarizability: 35.081722 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.35
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4