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

• ChemBase ID: 441558
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H29N7O/c1-15-12-23-18(13-22-15)21(29)27-10-6-16(7-11-27)20-25-24-19(28(20)17-4-5-17)14-26-8-2-3-9-26/h12-13,16-17H,2-11,14H2,1H3
• InChIKey: GGECRSINDDXHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7807133
• LogD (pH = 7.4): -0.3837597
• Log P: -0.2234396
• Molar Refractivity: 111.762 cm^3
• Polarizability: 41.888584 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.09
• LOG S: -3.32
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5