{1-[2-(3-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol

• ChemBase ID: 737871
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(c(nn(c1)CCN1CC(CC1)CO)C)CN1Cc2n(ccc2)CC1
• Canonical SMILES: OCC1CCN(C1)CCn1nc(c(c1)CN1CCn2c(C1)ccc2)C
• InChI: InChI=1S/C19H29N5O/c1-16-18(12-22-7-9-23-5-2-3-19(23)14-22)13-24(20-16)10-8-21-6-4-17(11-21)15-25/h2-3,5,13,17,25H,4,6-12,14-15H2,1H3
• InChIKey: GITPDUHCODNHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(3-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(3-methyl-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol
• Synonyms: (1-{2-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-3-methyl-1H-pyrazol-1-yl]ethyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0590634
• LogD (pH = 7.4): -0.8986851
• Log P: 0.6446752
• Molar Refractivity: 112.1338 cm^3
• Polarizability: 38.502815 Å^3
• Polar Surface Area: 49.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.09
• Polar Surface Area: 49.46 Å^2
• Rotatable Bonds: 6