1-[(2S)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 479984
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2N(C(=O)C)CCC2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(25)24-9-2-3-17(24)19(26)23-10-8-16-15(11-23)18(22-21-16)13-4-6-14(20)7-5-13/h4-7,17H,2-3,8-11H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: DVSTZQWMVDPZPE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
• Synonyms: 5-(1-acetyl-L-prolyl)-3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5500835
• LogD (pH = 7.4): 1.5501747
• Log P: 1.550176
• Molar Refractivity: 100.4123 cm^3
• Polarizability: 39.32398 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -4.01
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2