3-[(dimethylamino)methyl]-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 853513
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C15H25N5O2/c1-18(2)9-15(22)5-7-20(10-15)14(21)13-11-8-19(3)6-4-12(11)16-17-13/h22H,4-10H2,1-3H3,(H,16,17)
• InChIKey: GYUSGYJRSBHKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.936608
• LogD (pH = 7.4): -2.93073
• Log P: -1.5182832
• Molar Refractivity: 86.853 cm^3
• Polarizability: 32.39403 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.86
• LOG S: -0.31
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3