1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 557765
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H18N6O/c1-21(16(23)15-11-22(8-6-17)20-19-15)10-13-4-2-3-12-9-18-7-5-14(12)13/h2-5,7,9,11H,6,8,10,17H2,1H3
• InChIKey: ZSEFJJKVFJRIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7061863
• LogD (pH = 7.4): -1.7705036
• Log P: 0.40336642
• Molar Refractivity: 98.6739 cm^3
• Polarizability: 34.11146 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.23
• LOG S: -1.72
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5