1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase ID: 447986
• Molecular Formular: C19H34N6
• Molecular Mass: 346.51346
• Monoisotopic Mass: 346.28449512
• SMILES: n1n2c(cc1CN1CCN(CCCN3CCCC3)CCC1)CNCC2
• Canonical SMILES: C(CN1CCCC1)CN1CCCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H34N6/c1-2-7-22(6-1)8-3-9-23-10-4-11-24(14-13-23)17-18-15-19-16-20-5-12-25(19)21-18/h15,20H,1-14,16-17H2
• InChIKey: PCYCRPJMLRUEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC Traditional name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• Synonyms: 2-({4-[3-(1-pyrrolidinyl)propyl]-1,4-diazepan-1-yl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.4701457
• LogD (pH = 7.4): -3.1516345
• Log P: 0.12228059
• Molar Refractivity: 115.4794 cm^3
• Polarizability: 40.443054 Å^3
• Polar Surface Area: 39.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -0.57
• Polar Surface Area: 39.57 Å^2
• Rotatable Bonds: 6