N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 729316
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5O2/c1-14(22-8-7-15-5-3-4-6-16(15)12-22)18(24)19-11-17-21-20-13-23(17)9-10-25-2/h3-6,13-14H,7-12H2,1-2H3,(H,19,24)
• InChIKey: VRUWXZRLXWDRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2658648
• LogD (pH = 7.4): 0.14593713
• Log P: 0.31343055
• Molar Refractivity: 98.2585 cm^3
• Polarizability: 36.816208 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7