1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

• ChemBase ID: 499238
• Molecular Formular: C21H20N6S
• Molecular Mass: 388.4887
• Monoisotopic Mass: 388.14701567
• SMILES: n1(c2c3c(ccn2)cccc3)ncc(c1)C1=CCN(Cc2nnc(s2)C)CC1
• Canonical SMILES: Cc1nnc(s1)CN1CCC(=CC1)c1cnn(c1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H20N6S/c1-15-24-25-20(28-15)14-26-10-7-16(8-11-26)18-12-23-27(13-18)21-19-5-3-2-4-17(19)6-9-22-21/h2-7,9,12-13H,8,10-11,14H2,1H3
• InChIKey: ZEYUXSOSZDSWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline
• IUPAC Traditional name: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)isoquinoline
• Synonyms: 1-(4-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7051334
• LogD (pH = 7.4): 2.4706335
• Log P: 2.4982507
• Molar Refractivity: 114.1497 cm^3
• Polarizability: 43.293945 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.56
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4