N'1-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 716676
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c20-17(25)19(7-8-19)18(26)21-12-14-11-16-13-23(9-4-10-24(16)22-14)15-5-2-1-3-6-15/h11,15H,1-10,12-13H2,(H2,20,25)(H,21,26)
• InChIKey: CSLZHMFXTNPMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8899758
• LogD (pH = 7.4): -0.116740875
• Log P: 0.69685656
• Molar Refractivity: 110.1268 cm^3
• Polarizability: 38.29188 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.53
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5