2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide

• ChemBase ID: 711735
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1([nH]c(nn1)CC(=O)N(Cc1cc2c(OCO2)cc1)C(CC)CC)C(N)C
• Canonical SMILES: CCC(N(C(=O)Cc1nnc([nH]1)C(N)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-14(5-2)24(10-13-6-7-15-16(8-13)27-11-26-15)18(25)9-17-21-19(12(3)20)23-22-17/h6-8,12,14H,4-5,9-11,20H2,1-3H3,(H,21,22,23)
• InChIKey: OJNPHGNWYSHYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide
• IUPAC Traditional name: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pentan-3-yl)acetamide
• Synonyms: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.730504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.031528
• LogD (pH = 7.4): 0.55095184
• Log P: 0.93179095
• Molar Refractivity: 102.5186 cm^3
• Polarizability: 39.484726 Å^3
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.39
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 8