1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 670257
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC=C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C22H25N5OS/c1-3-10-26-11-9-20-19(14-26)21(22(28)25(2)13-18-15-29-16-23-18)24-27(20)12-17-7-5-4-6-8-17/h3-8,15-16H,1,9-14H2,2H3
• InChIKey: YPSVXFPHRQQLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-methyl-5-(prop-2-en-1-yl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-allyl-1-benzyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4796017
• LogD (pH = 7.4): 2.6035438
• Log P: 2.6779943
• Molar Refractivity: 128.3755 cm^3
• Polarizability: 43.905373 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.04
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7