1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 779238
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1(CC1)Cn1cccn1)NCc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c26-17(22-12-15-4-1-2-7-21-15)16-13-20-9-11-25(16)18(27)19(5-6-19)14-24-10-3-8-23-24/h1-4,7-8,10,16,20H,5-6,9,11-14H2,(H,22,26)
• InChIKey: OABQQAHQLTWZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0401032
• LogD (pH = 7.4): -0.6160961
• Log P: -0.4491966
• Molar Refractivity: 109.872 cm^3
• Polarizability: 38.59523 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -1.17
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6