2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine

• ChemBase ID: 680983
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: n1(c(nnc1C1CCN(c2nccnc2C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1nccnc1N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H29N7/c1-15-19(22-9-8-21-15)26-12-6-16(7-13-26)20-24-23-18(27(20)17-4-5-17)14-25-10-2-3-11-25/h8-9,16-17H,2-7,10-14H2,1H3
• InChIKey: IXFDFOOPOPDLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine
• IUPAC Traditional name: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine
• Synonyms: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.81711483
• LogD (pH = 7.4): 0.6165023
• Log P: 0.795219
• Molar Refractivity: 108.0043 cm^3
• Polarizability: 40.092785 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -1.98
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5