N,N-dimethyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 600302
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1scc(c1)CN1CCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C19H27N5OS/c1-22(2)19(25)18-16-12-24(8-5-17(16)20-21-18)11-15-9-14(13-26-15)10-23-6-3-4-7-23/h9,13H,3-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: CPHFVVBMZLGIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5779076
• LogD (pH = 7.4): 0.14000152
• Log P: 1.3574655
• Molar Refractivity: 107.6716 cm^3
• Polarizability: 39.998013 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.6
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5