1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 686621
• Molecular Formular: C22H25N5O2S2
• Molecular Mass: 455.5962
• Monoisotopic Mass: 455.14496707
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cscc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1ccsc1
• InChI: InChI=1S/C22H25N5O2S2/c1-25(10-17-13-31-14-23-17)22(29)21-18-11-26(20(28)8-16-5-7-30-12-16)6-4-19(18)27(24-21)9-15-2-3-15/h5,7,12-15H,2-4,6,8-11H2,1H3
• InChIKey: CPBOOLXDUCLBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(3-thienylacetyl)-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): 1.8443805
• LogD (pH = 7.4): 1.844523
• Log P: 1.8445247
• Molar Refractivity: 132.6411 cm^3
• Polarizability: 45.590557 Å^3
• Polar Surface Area: 71.33 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: 2.62
• LOG S: -4.4
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7