ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate

• ChemBase ID: 398101
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(C(=O)OCC)CC1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H26N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)16(22)8-7-15-13-5-3-4-6-14(13)18-19-15/h2-12H2,1H3,(H,18,19)
• InChIKey: QWASQZQSGDZRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 1.1405331
• Molar Refractivity: 91.053 cm^3
• Polarizability: 34.46199 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.484789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1403389
• LogD (pH = 7.4): 1.1405307

供应商提供(Chembridge)

• Log P: 2.71
• LOG S: -3.95
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1