1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 686212
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1n[nH]c2c1cccc2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c26-18(9-16-13-3-1-2-4-15(13)21-22-16)24-8-7-17-14(11-24)19(20(27)28)23-25(17)10-12-5-6-12/h1-4,12H,5-11H2,(H,21,22)(H,27,28)
• InChIKey: BJYUVERWMPMURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-(1H-indazol-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-(1H-indazol-3-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1339498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6733946
• LogD (pH = 7.4): -1.7888864
• Log P: 1.6678476
• Molar Refractivity: 114.264 cm^3
• Polarizability: 39.632675 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.05
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5