N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 399978
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: CN(C(=O)C(n1ccnc1C(C)C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H29N5O/c1-13(2)18-20-10-11-24(18)14(3)19(25)23(4)12-17-15-8-6-5-7-9-16(15)21-22-17/h10-11,13-14H,5-9,12H2,1-4H3,(H,21,22)
• InChIKey: MHKORKBSZWJDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.952443
• LogD (pH = 7.4): 2.7706296
• Log P: 2.9032414
• Molar Refractivity: 99.6382 cm^3
• Polarizability: 37.72693 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.68
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5