5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 696052
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(c2CN([C@@H]3[C@H](CN(C3)CCCC)O)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CCCCN1C[C@@H]([C@H](C1)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H29N5O2/c1-4-5-7-21-10-14(15(23)11-21)22-8-6-13-12(9-22)16(19-18-13)17(24)20(2)3/h14-15,23H,4-11H2,1-3H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: KMGFBXOSJVLXPV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(3S*,4S*)-1-butyl-4-hydroxy-3-pyrrolidinyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.015028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0602875
• LogD (pH = 7.4): -1.5660644
• Log P: -0.14789888
• Molar Refractivity: 95.6418 cm^3
• Polarizability: 36.06621 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.79
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 5