1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4-diazepane

• ChemBase ID: 643506
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c2cc(C(=O)N3CC(N(CC4CC4)CCC3)C(C)C)ccn2)cnnc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H28N6O/c1-15(2)18-12-25(9-3-8-24(18)11-16-4-5-16)20(27)17-6-7-21-19(10-17)26-13-22-23-14-26/h6-7,10,13-16,18H,3-5,8-9,11-12H2,1-2H3
• InChIKey: MJANLEJKWXPXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.5229 cm^3
• Polarizability: 39.97335 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9183068
• LogD (pH = 7.4): -0.5654812
• Log P: 1.442463

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.6