N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

• ChemBase ID: 539763
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-10-17(24-23-14)13-25-9-7-15(12-25)11-22-20(26)19-18-5-3-2-4-16(18)6-8-21-19/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: YRDRWVITPUQDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• IUPAC Traditional name: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)isoquinoline-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8962428
• LogD (pH = 7.4): 0.83210826
• Log P: 1.3696401
• Molar Refractivity: 102.2927 cm^3
• Polarizability: 39.796185 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: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.97
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5