N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 534259
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c12c(nn(c1CCN(C2)CCO)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: OCCN1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-28-17-6-2-15(3-7-17)8-11-25-19-9-10-24(12-13-26)14-18(19)20(23-25)21(27)22-16-4-5-16/h2-3,6-7,16,26H,4-5,8-14H2,1H3,(H,22,27)
• InChIKey: BQRZIHYIYHNBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-5-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2920505
• LogD (pH = 7.4): 1.0341696
• Log P: 1.1647831
• Molar Refractivity: 119.739 cm^3
• Polarizability: 40.96672 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -3.83
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7