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

• ChemBase ID: 573486
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H32N6O/c1-19(2,20)18(26)24-11-7-14(8-12-24)17-22-21-16(25(17)15-5-6-15)13-23-9-3-4-10-23/h14-15H,3-13,20H2,1-2H3
• InChIKey: QOSYKJJELNISIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: (2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,1-dimethyl-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.41991
• LogD (pH = 7.4): -1.495508
• Log P: -0.0820894
• Molar Refractivity: 103.7527 cm^3
• Polarizability: 39.566036 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.36
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5