[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 493138
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-3-20(2)8-12-9-21(10-13(12)11-22)17(23)16-14-6-4-5-7-15(14)18-19-16/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: TVMTYHYALWWUCS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(1H-indazol-3-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.276019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9883363
• LogD (pH = 7.4): -1.6871953
• Log P: 0.06822356
• Molar Refractivity: 91.1923 cm^3
• Polarizability: 35.4751 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.24
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5