1-(1H-indazol-7-yl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 377648
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1(C[C@H](NC(=O)Nc2c3[nH]ncc3ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc2c1[nH]nc2)C(C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)21-8-13(14(9-21)23-3)19-16(22)18-12-6-4-5-11-7-17-20-15(11)12/h4-7,10,13-14H,8-9H2,1-3H3,(H,17,20)(H2,18,19,22)/t13-,14-/m0/s1
• InChIKey: JMEBVTBJAHGENU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-(1H-indazol-7-yl)-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• Synonyms: N-1H-indazol-7-yl-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.492208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5205029
• LogD (pH = 7.4): 0.2533198
• Log P: 1.1172098
• Molar Refractivity: 90.1109 cm^3
• Polarizability: 35.03532 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -2.66
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4