7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase ID: 686802
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c3[nH]c(c(c3ccc1)C)C)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C29H31N5O2/c1-19-20(2)30-26-22(19)11-8-12-23(26)28(35)33-16-13-25-24(18-33)27(29(36)32-14-6-7-15-32)31-34(25)17-21-9-4-3-5-10-21/h3-5,8-12,30H,6-7,13-18H2,1-2H3
• InChIKey: YKSVIYYDDWDJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 7-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: 1-benzyl-5-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.081106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.780617
• LogD (pH = 7.4): 3.7806177
• Log P: 3.7806177
• Molar Refractivity: 153.6741 cm^3
• Polarizability: 53.922928 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -7.89
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4