3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase ID: 579990
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)23-19(27)17-6-5-7-18(11-17)24-20(28)22-12-21(8-9-21)13-26-16(4)10-15(3)25-26/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,23,27)(H2,22,24,28)
• InChIKey: AXDFCSSUAFRJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-{[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}-N-isopropylbenzamide
• Synonyms: 3-({[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}amino)-N-isopropylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -4.15

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.203414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0741842
• LogD (pH = 7.4): 2.0771687
• Log P: 2.0772076
• Molar Refractivity: 122.193 cm^3
• Polarizability: 41.271122 Å^3
• Polar Surface Area: 88.05 Å^2