1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 385625
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)Cn3cncc3)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1(CC1)C(=O)N)Cn1cncc1
• InChI: InChI=1S/C18H25N7O2/c1-2-25-14(11-23-10-7-20-12-23)21-22-15(25)13-3-8-24(9-4-13)17(27)18(5-6-18)16(19)26/h7,10,12-13H,2-6,8-9,11H2,1H3,(H2,19,26)
• InChIKey: XIRFQGROOBHBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5906683
• LogD (pH = 7.4): -1.12591
• Log P: -1.0652008
• Molar Refractivity: 100.5432 cm^3
• Polarizability: 37.483864 Å^3
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.58
• LOG S: -1.87
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 6