N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 341445
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-11-7-8-17(26-11)15-9-16(24-23-15)19(25)20-10-18-21-12(2)13-5-3-4-6-14(13)22-18/h7-9H,3-6,10H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: QRHJNHZHRAMNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2918339
• LogD (pH = 7.4): 3.2813237
• Log P: 3.2921126
• Molar Refractivity: 102.7459 cm^3
• Polarizability: 39.24555 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.13
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4