(3R,4S)-4-cyclopropyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 560979
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: N1(C(=O)c2[nH]nnc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C10H15N5O/c11-8-5-15(4-7(8)6-1-2-6)10(16)9-3-12-14-13-9/h3,6-8H,1-2,4-5,11H2,(H,12,13,14)/t7-,8+/m1/s1
• InChIKey: QVQISRWYOCHFTO-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1305113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.190548
• LogD (pH = 7.4): -2.5466526
• Log P: -2.5322006
• Molar Refractivity: 59.1319 cm^3
• Polarizability: 22.114832 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.47
• LOG S: -0.87
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2