(1S,3R)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide

• ChemBase ID: 481963
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H26N4O/c1-11-7-12(2)20(19-11)10-16(5-6-16)9-18-15(21)13-3-4-14(17)8-13/h7,13-14H,3-6,8-10,17H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: XWRBGYJYEIVFEU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.787776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5303922
• LogD (pH = 7.4): -2.1231318
• Log P: 0.49714237
• Molar Refractivity: 93.8469 cm^3
• Polarizability: 32.19477 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.29
• LOG S: -2.88
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5