N-cyclopropyl-1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]piperazine-2-carboxamide

• ChemBase ID: 742955
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cn1c(nc2c1cccc2)C1CC1)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c26-18(24-10-9-21-11-17(24)20(27)22-14-7-8-14)12-25-16-4-2-1-3-15(16)23-19(25)13-5-6-13/h1-4,13-14,17,21H,5-12H2,(H,22,27)
• InChIKey: JWZIWPHFBRQMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4797008
• LogD (pH = 7.4): 0.36363447
• Log P: 0.54074305
• Molar Refractivity: 99.9207 cm^3
• Polarizability: 40.259193 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.03
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5