5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole

• ChemBase ID: 399755
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c12n(nc(c1)CN1C(CCC1)C)CCCN(C2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC1CCCN1Cc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H29N5/c1-17-4-2-10-26(17)15-20-13-21-16-25(9-3-11-27(21)24-20)14-18-5-6-22-19(12-18)7-8-23-22/h5-8,12-13,17,23H,2-4,9-11,14-16H2,1H3
• InChIKey: UDNVRNVASRNTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole
• IUPAC Traditional name: 5-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-indole
• Synonyms: 5-(1H-indol-5-ylmethyl)-2-[(2-methyl-1-pyrrolidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.40847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3815649
• LogD (pH = 7.4): 1.9492414
• Log P: 2.8194149
• Molar Refractivity: 121.9574 cm^3
• Polarizability: 43.754585 Å^3
• Polar Surface Area: 40.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.49
• Polar Surface Area: 40.09 Å^2