1-(2-{4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 666731
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H26N8O/c26-17(25-8-1-3-15(25)13-23-7-2-4-19-23)16-14-24(21-20-16)12-11-22-9-5-18-6-10-22/h2,4,7,14-15,18H,1,3,5-6,8-13H2
• InChIKey: HQKCXFWRXQTVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2647717
• LogD (pH = 7.4): -1.9422377
• Log P: -0.11806559
• Molar Refractivity: 120.7963 cm^3
• Polarizability: 37.313354 Å^3
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.97
• LOG S: -1.44
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 6