1-(cyclopropylmethyl)-5-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 459121
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nc([nH]c3ccc1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nc([nH]2)C)CC1CC1
• InChI: InChI=1S/C20H21N5O3/c1-11-21-15-4-2-3-13(17(15)22-11)19(26)24-8-7-16-14(10-24)18(20(27)28)23-25(16)9-12-5-6-12/h2-4,12H,5-10H2,1H3,(H,21,22)(H,27,28)
• InChIKey: QWLBSPDKEAUKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1290612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56810844
• LogD (pH = 7.4): -1.9042157
• Log P: -0.15708303
• Molar Refractivity: 113.9207 cm^3
• Polarizability: 39.356194 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -3.28
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4