N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 502137
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C23H32N4O3S/c1-25(15-16-5-8-20(29-3)21(13-16)30-4)17-6-7-19-18(14-17)22(24-26(19)2)23(28)27-9-11-31-12-10-27/h5,8,13,17H,6-7,9-12,14-15H2,1-4H3
• InChIKey: CRCMFZXZWXRCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(3,4-dimethoxybenzyl)-N,1-dimethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.73774856
• LogD (pH = 7.4): 0.9107262
• Log P: 2.3936138
• Molar Refractivity: 137.2703 cm^3
• Polarizability: 47.766285 Å^3
• Polar Surface Area: 59.83 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: 1.7
• LOG S: -3.78
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4