N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 404848
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2S/c1-4-7-26-19-6-5-17(24(3)13-16-14-29-15(2)22-16)12-18(19)20(23-26)21(27)25-8-10-28-11-9-25/h4,14,17H,1,5-13H2,2-3H3
• InChIKey: CFUPFDSLIUXNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14486967
• LogD (pH = 7.4): 1.4362193
• Log P: 1.7238764
• Molar Refractivity: 126.3479 cm^3
• Polarizability: 43.437897 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -3.08
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6