1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 596289
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)20-13-25(10-4-9-24(20)12-17-7-8-17)21(27)18-5-3-6-19(11-18)26-14-22-23-15-26/h3,5-6,11,14-17,20H,4,7-10,12-13H2,1-2H3
• InChIKey: QBXMVZJGBYIMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3178171
• LogD (pH = 7.4): -0.02720208
• Log P: 2.065678
• Molar Refractivity: 119.3663 cm^3
• Polarizability: 41.5345 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5