4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 511266
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C13H20N4O2/c18-13(19)12-10(7-14-15-12)8-16-4-2-6-17-5-1-3-11(17)9-16/h7,11H,1-6,8-9H2,(H,14,15)(H,18,19)/t11-/m0/s1
• InChIKey: QYEAATOVDBLMFU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.973366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1581395
• LogD (pH = 7.4): -2.098145
• Log P: -2.0985925
• Molar Refractivity: 73.299 cm^3
• Polarizability: 27.664474 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -1.02
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3