3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 677897
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2)CC1)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)c[nH]n2)NC1CNCC1
• InChI: InChI=1S/C17H21N5O3S/c23-17(20-14-4-6-18-10-14)12-2-1-3-15(8-12)26(24,25)22-7-5-16-13(11-22)9-19-21-16/h1-3,8-9,14,18H,4-7,10-11H2,(H,19,21)(H,20,23)
• InChIKey: DLRPIKRIVGXXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: N-pyrrolidin-3-yl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.449786
• LogD (pH = 7.4): -3.0284142
• Log P: -0.21688743
• Molar Refractivity: 98.3072 cm^3
• Polarizability: 37.845573 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -3.5
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3