3-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 748394
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(20-12-19(25-26-20)16-7-8-16)24-13-17-6-3-10-23-21(17)27-11-9-15-4-1-2-5-18(15)14-27/h1-6,10,12,16H,7-9,11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: NXECHPMWTOZZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.711904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.494301
• LogD (pH = 7.4): 3.132778
• Log P: 3.1565773
• Molar Refractivity: 110.7087 cm^3
• Polarizability: 40.672718 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.77
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5